REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1wxe_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLQQQIIKAL GAKPQINAEE EIRRSVDFLK SYLQTYPFIK SLVLGISGGQ DATA SEQUENCE DSTLAGKLCQ MAINELRLET GNESLQFIAV RLPYGVQADE QDCQDAIAFI DATA SEQUENCE QPDRVLTVNI KGAVLASEQA LREAGIELSD FVRGNEKARE RMKAQYSIAG DATA SEQUENCE MTSGVVVGTD HAAEAITGFF TKYGDGGTDI NPLYRLNKRQ GKQLLAALAC DATA SEQUENCE PEHLYKXXXX XXXXXXXXXX XXEVALGVTY DNIDDYLEGK NVPQQVARTI DATA SEQUENCE ENWYLKTEHK RRPPITVFDD FWKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.699 174.700 -0.002 0.000 1.109 2 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 2 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 3 L N 0.937 122.172 121.223 0.021 0.000 2.093 3 L HA -0.008 4.332 4.340 0.001 0.000 0.208 3 L C 2.609 179.483 176.870 0.006 0.000 1.085 3 L CA 2.515 57.377 54.840 0.036 0.000 0.755 3 L CB -1.168 40.937 42.059 0.077 0.000 0.904 3 L HN 1.029 nan 8.230 nan 0.000 0.435 4 Q N -0.629 119.164 119.800 -0.013 0.000 2.124 4 Q HA -0.254 4.087 4.340 0.001 0.000 0.202 4 Q C 2.065 177.943 176.000 -0.203 0.000 0.977 4 Q CA 1.815 57.508 55.803 -0.183 0.000 0.850 4 Q CB 0.032 28.523 28.738 -0.410 0.000 0.901 4 Q HN 0.589 nan 8.270 nan 0.000 0.429 5 Q N -0.114 119.609 119.800 -0.128 0.000 2.119 5 Q HA -0.203 4.137 4.340 0.001 0.000 0.201 5 Q C 2.068 178.027 176.000 -0.069 0.000 0.972 5 Q CA 1.448 57.191 55.803 -0.100 0.000 0.847 5 Q CB -0.031 28.667 28.738 -0.066 0.000 0.903 5 Q HN 0.474 nan 8.270 nan 0.000 0.433 6 Q N 0.680 120.451 119.800 -0.048 0.000 2.079 6 Q HA -0.160 4.181 4.340 0.001 0.000 0.200 6 Q C 1.990 177.962 176.000 -0.046 0.000 0.974 6 Q CA 1.064 56.854 55.803 -0.021 0.000 0.840 6 Q CB 0.042 28.786 28.738 0.011 0.000 0.898 6 Q HN 0.407 nan 8.270 nan 0.000 0.430 7 I N 0.393 120.888 120.570 -0.125 0.000 2.252 7 I HA -0.284 3.887 4.170 0.001 0.000 0.245 7 I C 2.227 178.280 176.117 -0.107 0.000 1.102 7 I CA 0.916 62.073 61.300 -0.237 0.000 1.385 7 I CB -0.217 37.555 38.000 -0.381 0.000 1.064 7 I HN 0.282 nan 8.210 nan 0.000 0.414 8 I N 0.864 121.376 120.570 -0.097 0.000 2.208 8 I HA -0.341 3.830 4.170 0.001 0.000 0.245 8 I C 2.676 178.767 176.117 -0.044 0.000 1.097 8 I CA 1.474 62.728 61.300 -0.077 0.000 1.363 8 I CB -0.379 37.555 38.000 -0.110 0.000 1.051 8 I HN 0.236 nan 8.210 nan 0.000 0.413 9 K N 1.396 121.777 120.400 -0.032 0.000 2.026 9 K HA -0.190 4.130 4.320 0.001 0.000 0.208 9 K C 2.206 178.824 176.600 0.029 0.000 1.048 9 K CA 1.547 57.831 56.287 -0.004 0.000 0.929 9 K CB -0.117 32.383 32.500 0.001 0.000 0.713 9 K HN 0.275 nan 8.250 nan 0.000 0.439 10 A N 1.275 124.125 122.820 0.050 0.000 1.933 10 A HA -0.086 4.234 4.320 0.001 0.000 0.218 10 A C 2.010 179.682 177.584 0.147 0.000 1.175 10 A CA 1.244 53.350 52.037 0.114 0.000 0.628 10 A CB -0.432 18.672 19.000 0.173 0.000 0.814 10 A HN 0.353 nan 8.150 nan 0.000 0.444 11 L N -1.428 119.842 121.223 0.078 0.000 2.558 11 L HA 0.194 4.535 4.340 0.001 0.000 0.225 11 L C 1.629 178.421 176.870 -0.131 0.000 1.128 11 L CA 0.469 55.297 54.840 -0.021 0.000 0.868 11 L CB -0.367 41.655 42.059 -0.061 0.000 1.006 11 L HN 0.573 nan 8.230 nan 0.000 0.454 12 G N 0.919 109.698 108.800 -0.036 0.000 2.176 12 G HA2 -0.277 3.683 3.960 0.001 0.000 0.252 12 G HA3 -0.277 3.683 3.960 0.001 0.000 0.252 12 G C 0.368 175.223 174.900 -0.076 0.000 1.024 12 G CA 0.202 45.278 45.100 -0.040 0.000 0.755 12 G HN 0.509 nan 8.290 nan 0.000 0.507 13 A N -0.541 122.231 122.820 -0.081 0.000 2.371 13 A HA 0.729 5.050 4.320 0.001 0.000 0.257 13 A C 0.532 178.081 177.584 -0.057 0.000 1.089 13 A CA 0.289 52.282 52.037 -0.073 0.000 0.794 13 A CB 0.631 19.594 19.000 -0.062 0.000 1.029 13 A HN 0.455 nan 8.150 nan 0.000 0.488 14 K N 1.730 122.098 120.400 -0.053 0.000 2.328 14 K HA 0.413 4.734 4.320 0.001 0.000 0.246 14 K C -2.221 174.352 176.600 -0.044 0.000 0.955 14 K CA -1.729 54.530 56.287 -0.046 0.000 0.817 14 K CB 1.924 34.399 32.500 -0.041 0.000 1.208 14 K HN 0.274 nan 8.250 nan 0.000 0.432 15 P HA -0.179 nan 4.420 nan 0.000 0.217 15 P C -0.705 176.575 177.300 -0.033 0.000 1.150 15 P CA 1.175 64.252 63.100 -0.038 0.000 0.832 15 P CB 0.306 31.983 31.700 -0.038 0.000 0.787 16 Q N -0.222 119.558 119.800 -0.033 0.000 2.340 16 Q HA 0.597 4.937 4.340 0.001 0.000 0.276 16 Q C -1.190 174.790 176.000 -0.033 0.000 1.048 16 Q CA -1.160 54.624 55.803 -0.031 0.000 0.832 16 Q CB 1.994 30.716 28.738 -0.026 0.000 1.373 16 Q HN -0.060 nan 8.270 nan 0.000 0.409 17 I N -1.459 119.090 120.570 -0.035 0.000 3.042 17 I HA 0.563 4.733 4.170 0.001 0.000 0.310 17 I C -1.150 174.948 176.117 -0.032 0.000 1.117 17 I CA -1.067 60.212 61.300 -0.035 0.000 1.003 17 I CB 2.226 40.200 38.000 -0.042 0.000 1.228 17 I HN 0.774 nan 8.210 nan 0.000 0.443 18 N N 2.352 121.035 118.700 -0.028 0.000 2.439 18 N HA 0.560 5.301 4.740 0.001 0.000 0.249 18 N C 0.946 176.440 175.510 -0.028 0.000 1.003 18 N CA 0.087 53.122 53.050 -0.025 0.000 0.942 18 N CB 1.604 40.080 38.487 -0.019 0.000 1.115 18 N HN 0.922 nan 8.380 nan 0.000 0.505 19 A N 3.619 126.420 122.820 -0.032 0.000 1.869 19 A HA -0.244 4.076 4.320 0.001 0.000 0.218 19 A C 1.839 179.407 177.584 -0.027 0.000 1.203 19 A CA 1.714 53.729 52.037 -0.036 0.000 0.638 19 A CB -0.625 18.350 19.000 -0.041 0.000 0.831 19 A HN 0.795 nan 8.150 nan 0.000 0.450 20 E N -0.596 119.593 120.200 -0.019 0.000 2.077 20 E HA -0.175 4.175 4.350 0.001 0.000 0.193 20 E C 1.970 178.563 176.600 -0.011 0.000 0.989 20 E CA 1.388 57.780 56.400 -0.013 0.000 0.800 20 E CB -0.255 29.440 29.700 -0.009 0.000 0.746 20 E HN 0.827 nan 8.360 nan 0.000 0.452 21 E N 0.423 120.616 120.200 -0.012 0.000 2.110 21 E HA -0.220 4.130 4.350 0.001 0.000 0.193 21 E C 1.480 178.075 176.600 -0.009 0.000 0.988 21 E CA 0.996 57.391 56.400 -0.009 0.000 0.804 21 E CB 0.150 29.843 29.700 -0.011 0.000 0.745 21 E HN 0.113 nan 8.360 nan 0.000 0.458 22 E N 0.402 120.593 120.200 -0.015 0.000 2.208 22 E HA -0.105 4.245 4.350 0.001 0.000 0.193 22 E C 2.155 178.751 176.600 -0.007 0.000 0.988 22 E CA 0.508 56.899 56.400 -0.015 0.000 0.828 22 E CB -0.075 29.609 29.700 -0.027 0.000 0.763 22 E HN 0.462 nan 8.360 nan 0.000 0.478 23 I N 0.912 121.476 120.570 -0.010 0.000 2.226 23 I HA -0.251 3.919 4.170 0.001 0.000 0.245 23 I C 2.275 178.394 176.117 0.003 0.000 1.100 23 I CA 0.910 62.206 61.300 -0.007 0.000 1.374 23 I CB -0.065 37.927 38.000 -0.012 0.000 1.057 23 I HN -0.033 nan 8.210 nan 0.000 0.413 24 R N 0.337 120.840 120.500 0.004 0.000 2.115 24 R HA -0.084 4.256 4.340 0.001 0.000 0.230 24 R C 2.178 178.496 176.300 0.031 0.000 1.111 24 R CA 0.908 57.015 56.100 0.012 0.000 0.976 24 R CB -0.881 29.424 30.300 0.007 0.000 0.870 24 R HN 0.380 nan 8.270 nan 0.000 0.445 25 R N 0.331 120.848 120.500 0.028 0.000 2.081 25 R HA -0.038 4.303 4.340 0.001 0.000 0.235 25 R C 1.991 178.347 176.300 0.093 0.000 1.131 25 R CA 1.713 57.838 56.100 0.042 0.000 0.960 25 R CB 0.054 30.360 30.300 0.010 0.000 0.856 25 R HN 0.083 nan 8.270 nan 0.000 0.436 26 S N -0.183 115.569 115.700 0.087 0.000 2.387 26 S HA -0.065 4.405 4.470 0.001 0.000 0.226 26 S C 1.882 176.575 174.600 0.155 0.000 1.026 26 S CA 1.093 59.388 58.200 0.158 0.000 0.972 26 S CB 0.060 63.318 63.200 0.097 0.000 0.814 26 S HN 0.136 nan 8.310 nan 0.000 0.477 27 V N 2.345 122.300 119.914 0.069 0.000 2.358 27 V HA -0.134 3.987 4.120 0.001 0.000 0.246 27 V C 1.922 178.042 176.094 0.043 0.000 1.047 27 V CA 1.626 63.941 62.300 0.025 0.000 1.035 27 V CB -0.623 31.195 31.823 -0.007 0.000 0.658 27 V HN 0.358 nan 8.190 nan 0.000 0.452 28 D N -0.353 120.091 120.400 0.074 0.000 2.178 28 D HA -0.150 4.490 4.640 0.001 0.000 0.202 28 D C 1.834 178.218 176.300 0.141 0.000 0.974 28 D CA 1.007 55.056 54.000 0.080 0.000 0.841 28 D CB -0.257 40.588 40.800 0.074 0.000 0.953 28 D HN 0.456 nan 8.370 nan 0.000 0.478 29 F N 1.577 121.538 119.950 0.019 0.000 2.075 29 F HA -0.107 4.421 4.527 0.001 0.000 0.297 29 F C 1.991 177.827 175.800 0.060 0.000 1.113 29 F CA 1.122 59.144 58.000 0.038 0.000 1.218 29 F CB -0.656 38.356 39.000 0.019 0.000 0.984 29 F HN -0.125 nan 8.300 nan 0.000 0.472 30 L N 0.203 121.276 121.223 -0.251 0.000 2.017 30 L HA -0.235 4.106 4.340 0.001 0.000 0.208 30 L C 2.531 179.316 176.870 -0.142 0.000 1.073 30 L CA 1.748 56.384 54.840 -0.340 0.000 0.745 30 L CB -0.763 41.175 42.059 -0.203 0.000 0.894 30 L HN 0.093 nan 8.230 nan 0.000 0.432 31 K N -0.598 119.765 120.400 -0.062 0.000 2.057 31 K HA -0.176 4.145 4.320 0.001 0.000 0.207 31 K C 2.411 179.002 176.600 -0.015 0.000 1.049 31 K CA 1.609 57.877 56.287 -0.032 0.000 0.931 31 K CB -0.264 32.227 32.500 -0.015 0.000 0.714 31 K HN 0.115 nan 8.250 nan 0.000 0.440 32 S N 0.056 115.766 115.700 0.018 0.000 2.368 32 S HA -0.184 4.286 4.470 0.001 0.000 0.225 32 S C 1.897 176.515 174.600 0.031 0.000 1.030 32 S CA 0.958 59.182 58.200 0.040 0.000 0.999 32 S CB -0.294 62.974 63.200 0.113 0.000 0.844 32 S HN 0.355 nan 8.310 nan 0.000 0.459 33 Y N 1.853 122.094 120.300 -0.099 0.000 2.145 33 Y HA 0.031 4.581 4.550 0.001 0.000 0.286 33 Y C 1.987 177.867 175.900 -0.033 0.000 1.145 33 Y CA 1.621 59.683 58.100 -0.062 0.000 1.148 33 Y CB -0.319 38.002 38.460 -0.232 0.000 0.981 33 Y HN 0.239 nan 8.280 nan 0.000 0.507 34 L N -0.433 120.786 121.223 -0.007 0.000 2.131 34 L HA -0.250 4.091 4.340 0.001 0.000 0.210 34 L C 2.244 179.039 176.870 -0.124 0.000 1.092 34 L CA 1.395 56.190 54.840 -0.074 0.000 0.759 34 L CB -0.530 41.500 42.059 -0.049 0.000 0.903 34 L HN 0.295 nan 8.230 nan 0.000 0.435 35 Q N -0.959 118.776 119.800 -0.109 0.000 2.311 35 Q HA -0.094 4.246 4.340 0.001 0.000 0.203 35 Q C 1.980 177.871 176.000 -0.181 0.000 0.954 35 Q CA 1.366 57.100 55.803 -0.115 0.000 0.885 35 Q CB 0.155 28.848 28.738 -0.076 0.000 0.963 35 Q HN 0.435 nan 8.270 nan 0.000 0.471 36 T N -0.658 113.735 114.554 -0.268 0.000 3.014 36 T HA -0.028 4.322 4.350 0.001 0.000 0.263 36 T C -0.285 173.977 174.700 -0.731 0.000 1.078 36 T CA 0.783 62.607 62.100 -0.460 0.000 1.135 36 T CB 0.105 68.668 68.868 -0.509 0.000 0.895 36 T HN 0.151 nan 8.240 nan 0.000 0.480 37 Y N 1.303 121.345 120.300 -0.431 0.000 2.658 37 Y HA 0.299 4.849 4.550 0.001 0.000 0.362 37 Y C -1.941 173.585 175.900 -0.623 0.000 1.017 37 Y CA -2.898 54.839 58.100 -0.605 0.000 1.134 37 Y CB 1.208 39.126 38.460 -0.905 0.000 1.144 37 Y HN 0.032 nan 8.280 nan 0.000 0.655 38 P HA -0.188 nan 4.420 nan 0.000 0.231 38 P C 0.996 178.262 177.300 -0.057 0.000 1.158 38 P CA 1.159 64.186 63.100 -0.122 0.000 0.763 38 P CB -0.259 31.416 31.700 -0.042 0.000 0.805 39 F N -1.648 118.328 119.950 0.043 0.000 2.710 39 F HA 0.190 4.717 4.527 0.001 0.000 0.298 39 F C 0.934 176.755 175.800 0.035 0.000 1.137 39 F CA -0.530 57.491 58.000 0.036 0.000 1.444 39 F CB -0.946 38.080 39.000 0.043 0.000 1.111 39 F HN -0.308 nan 8.300 nan 0.000 0.580 40 I N 2.793 123.175 120.570 -0.314 0.000 2.379 40 I HA 0.093 4.264 4.170 0.001 0.000 0.290 40 I C 0.786 176.869 176.117 -0.057 0.000 1.063 40 I CA -0.005 61.202 61.300 -0.155 0.000 1.351 40 I CB 0.985 38.845 38.000 -0.234 0.000 1.410 40 I HN 0.338 nan 8.210 nan 0.000 0.505 41 K N 3.322 123.722 120.400 0.001 0.000 2.360 41 K HA 0.124 4.444 4.320 0.001 0.000 0.196 41 K C 0.220 176.823 176.600 0.006 0.000 1.049 41 K CA 0.152 56.442 56.287 0.005 0.000 1.049 41 K CB 0.641 33.154 32.500 0.022 0.000 0.881 41 K HN 0.741 nan 8.250 nan 0.000 0.542 42 S N -0.040 115.663 115.700 0.004 0.000 2.556 42 S HA 0.516 4.986 4.470 0.001 0.000 0.271 42 S C -0.950 173.659 174.600 0.016 0.000 1.135 42 S CA -1.041 57.166 58.200 0.011 0.000 0.858 42 S CB 1.466 64.660 63.200 -0.011 0.000 1.114 42 S HN 0.015 nan 8.310 nan 0.000 0.468 43 L N 2.124 123.388 121.223 0.069 0.000 2.313 43 L HA 0.683 5.023 4.340 0.001 0.000 0.283 43 L C -1.015 175.910 176.870 0.092 0.000 1.013 43 L CA -1.010 53.892 54.840 0.104 0.000 0.816 43 L CB 1.862 44.036 42.059 0.192 0.000 1.236 43 L HN 0.563 nan 8.230 nan 0.000 0.419 44 V N 4.612 124.527 119.914 0.003 0.000 2.459 44 V HA 0.544 4.665 4.120 0.001 0.000 0.295 44 V C -0.485 175.602 176.094 -0.011 0.000 1.029 44 V CA -0.572 61.683 62.300 -0.075 0.000 0.874 44 V CB 2.073 33.816 31.823 -0.133 0.000 0.985 44 V HN 0.485 nan 8.190 nan 0.000 0.438 45 L N 4.220 125.442 121.223 -0.003 0.000 2.493 45 L HA 0.857 5.197 4.340 0.001 0.000 0.265 45 L C 0.198 177.086 176.870 0.030 0.000 0.954 45 L CA 0.050 54.937 54.840 0.078 0.000 0.844 45 L CB 2.021 44.249 42.059 0.282 0.000 1.302 45 L HN 0.695 nan 8.230 nan 0.000 0.405 46 G N 5.549 114.366 108.800 0.027 0.000 2.364 46 G HA2 0.492 4.453 3.960 0.001 0.000 0.267 46 G HA3 0.492 4.453 3.960 0.001 0.000 0.267 46 G C -0.535 174.398 174.900 0.054 0.000 1.233 46 G CA -0.362 44.752 45.100 0.024 0.000 0.885 46 G HN 0.450 nan 8.290 nan 0.000 0.490 47 I N 2.824 123.425 120.570 0.052 0.000 2.339 47 I HA 0.174 4.344 4.170 0.001 0.000 0.290 47 I C 1.151 177.304 176.117 0.060 0.000 0.994 47 I CA -0.476 60.868 61.300 0.074 0.000 1.191 47 I CB 1.499 39.549 38.000 0.085 0.000 1.343 47 I HN 0.595 nan 8.210 nan 0.000 0.458 48 S N 2.935 118.673 115.700 0.064 0.000 2.512 48 S HA 0.240 4.711 4.470 0.001 0.000 0.216 48 S C 1.263 175.897 174.600 0.057 0.000 1.006 48 S CA 0.350 58.584 58.200 0.057 0.000 0.915 48 S CB 0.707 63.939 63.200 0.054 0.000 0.824 48 S HN 1.022 nan 8.310 nan 0.000 0.497 49 G N 0.394 109.230 108.800 0.061 0.000 2.175 49 G HA2 -0.061 3.900 3.960 0.001 0.000 0.244 49 G HA3 -0.061 3.900 3.960 0.001 0.000 0.244 49 G C 0.397 175.321 174.900 0.040 0.000 0.982 49 G CA -0.167 44.964 45.100 0.053 0.000 0.641 49 G HN 1.079 nan 8.290 nan 0.000 0.527 50 G N -1.291 107.539 108.800 0.049 0.000 2.511 50 G HA2 0.555 4.516 3.960 0.001 0.000 0.316 50 G HA3 0.555 4.516 3.960 0.001 0.000 0.316 50 G C 0.697 175.625 174.900 0.047 0.000 1.210 50 G CA 0.759 45.886 45.100 0.045 0.000 0.969 50 G HN 0.394 nan 8.290 nan 0.000 0.492 51 Q N -0.738 119.087 119.800 0.042 0.000 2.014 51 Q HA -0.200 4.141 4.340 0.001 0.000 0.207 51 Q C 1.735 177.752 176.000 0.027 0.000 0.993 51 Q CA 2.399 58.223 55.803 0.036 0.000 0.850 51 Q CB -0.177 28.565 28.738 0.007 0.000 0.916 51 Q HN 0.600 nan 8.270 nan 0.000 0.417 52 D N 0.155 120.580 120.400 0.042 0.000 2.092 52 D HA -0.158 4.482 4.640 0.001 0.000 0.193 52 D C 2.138 178.483 176.300 0.075 0.000 0.994 52 D CA 1.934 55.977 54.000 0.071 0.000 0.828 52 D CB -0.514 40.374 40.800 0.148 0.000 0.963 52 D HN 0.428 nan 8.370 nan 0.000 0.450 53 S N -0.381 115.367 115.700 0.080 0.000 2.428 53 S HA -0.086 4.385 4.470 0.001 0.000 0.230 53 S C 2.002 176.662 174.600 0.099 0.000 1.014 53 S CA 1.224 59.476 58.200 0.087 0.000 0.957 53 S CB -0.567 62.685 63.200 0.087 0.000 0.784 53 S HN 0.125 nan 8.310 nan 0.000 0.499 54 T N 2.775 117.390 114.554 0.100 0.000 2.777 54 T HA 0.072 4.422 4.350 0.001 0.000 0.266 54 T C 1.657 176.446 174.700 0.148 0.000 1.040 54 T CA 1.271 63.457 62.100 0.144 0.000 1.141 54 T CB -0.514 68.434 68.868 0.134 0.000 0.868 54 T HN 0.327 nan 8.240 nan 0.000 0.444 55 L N 1.689 122.967 121.223 0.092 0.000 2.005 55 L HA 0.133 4.473 4.340 0.001 0.000 0.207 55 L C 2.615 179.500 176.870 0.024 0.000 1.072 55 L CA 2.018 56.894 54.840 0.061 0.000 0.744 55 L CB -1.171 40.889 42.059 0.001 0.000 0.895 55 L HN 0.201 nan 8.230 nan 0.000 0.433 56 A N -0.396 122.439 122.820 0.024 0.000 1.908 56 A HA -0.087 4.234 4.320 0.001 0.000 0.218 56 A C 2.335 179.873 177.584 -0.077 0.000 1.181 56 A CA 1.640 53.675 52.037 -0.003 0.000 0.627 56 A CB -1.659 17.362 19.000 0.034 0.000 0.818 56 A HN 0.567 nan 8.150 nan 0.000 0.445 57 G N -0.295 108.484 108.800 -0.036 0.000 2.418 57 G HA2 -0.273 3.687 3.960 0.001 0.000 0.217 57 G HA3 -0.273 3.687 3.960 0.001 0.000 0.217 57 G C 1.639 176.331 174.900 -0.346 0.000 1.158 57 G CA 1.483 46.500 45.100 -0.139 0.000 0.771 57 G HN 0.528 nan 8.290 nan 0.000 0.545 58 K N 0.477 120.770 120.400 -0.177 0.000 2.057 58 K HA 0.086 4.406 4.320 0.001 0.000 0.207 58 K C 2.480 178.926 176.600 -0.257 0.000 1.049 58 K CA 0.896 57.035 56.287 -0.246 0.000 0.931 58 K CB -0.569 31.830 32.500 -0.167 0.000 0.714 58 K HN 0.359 nan 8.250 nan 0.000 0.440 59 L N -0.303 120.805 121.223 -0.191 0.000 2.083 59 L HA -0.236 4.104 4.340 0.001 0.000 0.209 59 L C 2.474 179.200 176.870 -0.240 0.000 1.083 59 L CA 1.105 55.848 54.840 -0.162 0.000 0.752 59 L CB -0.560 41.446 42.059 -0.087 0.000 0.899 59 L HN 0.260 nan 8.230 nan 0.000 0.433 60 C N -0.666 118.399 119.300 -0.391 0.000 2.453 60 C HA -0.165 4.296 4.460 0.001 0.000 0.277 60 C C 2.889 177.551 174.990 -0.547 0.000 1.262 60 C CA 0.726 59.437 59.018 -0.513 0.000 1.718 60 C CB -0.529 26.708 27.740 -0.838 0.000 2.031 60 C HN 0.512 nan 8.230 nan 0.000 0.480 61 Q N 0.546 119.926 119.800 -0.701 0.000 2.124 61 Q HA -0.069 4.271 4.340 0.001 0.000 0.202 61 Q C 2.074 177.952 176.000 -0.204 0.000 0.977 61 Q CA 1.782 57.357 55.803 -0.381 0.000 0.850 61 Q CB -0.408 28.159 28.738 -0.285 0.000 0.901 61 Q HN 0.638 nan 8.270 nan 0.000 0.429 62 M N -0.910 118.565 119.600 -0.207 0.000 2.117 62 M HA -0.149 4.332 4.480 0.001 0.000 0.262 62 M C 2.113 178.352 176.300 -0.101 0.000 1.065 62 M CA 1.545 56.765 55.300 -0.133 0.000 1.114 62 M CB -0.382 32.145 32.600 -0.122 0.000 1.361 62 M HN 0.311 nan 8.290 nan 0.000 0.408 63 A N 0.708 123.458 122.820 -0.116 0.000 1.877 63 A HA -0.146 4.175 4.320 0.001 0.000 0.216 63 A C 2.036 179.582 177.584 -0.063 0.000 1.186 63 A CA 1.357 53.344 52.037 -0.083 0.000 0.620 63 A CB -0.691 18.252 19.000 -0.095 0.000 0.822 63 A HN 0.369 nan 8.150 nan 0.000 0.443 64 I N 0.552 121.083 120.570 -0.065 0.000 2.202 64 I HA -0.237 3.933 4.170 0.001 0.000 0.242 64 I C 2.107 178.210 176.117 -0.022 0.000 1.091 64 I CA 1.508 62.794 61.300 -0.024 0.000 1.368 64 I CB -1.967 36.045 38.000 0.020 0.000 1.058 64 I HN 0.456 nan 8.210 nan 0.000 0.410 65 N N 0.626 119.306 118.700 -0.033 0.000 2.036 65 N HA -0.239 4.501 4.740 0.001 0.000 0.195 65 N C 1.681 177.176 175.510 -0.026 0.000 1.037 65 N CA 1.567 54.600 53.050 -0.028 0.000 0.855 65 N CB -0.089 38.373 38.487 -0.042 0.000 1.033 65 N HN 0.470 nan 8.380 nan 0.000 0.423 66 E N 0.797 120.977 120.200 -0.032 0.000 2.077 66 E HA -0.136 4.214 4.350 0.001 0.000 0.193 66 E C 2.127 178.714 176.600 -0.021 0.000 0.989 66 E CA 0.669 57.053 56.400 -0.026 0.000 0.800 66 E CB -0.086 29.597 29.700 -0.028 0.000 0.746 66 E HN 0.360 nan 8.360 nan 0.000 0.452 67 L N 0.686 121.895 121.223 -0.023 0.000 2.083 67 L HA -0.183 4.157 4.340 0.001 0.000 0.209 67 L C 2.632 179.493 176.870 -0.016 0.000 1.083 67 L CA 1.076 55.904 54.840 -0.020 0.000 0.752 67 L CB -0.264 41.781 42.059 -0.024 0.000 0.899 67 L HN 0.099 nan 8.230 nan 0.000 0.433 68 R N -0.131 120.361 120.500 -0.013 0.000 2.073 68 R HA -0.145 4.195 4.340 0.001 0.000 0.234 68 R C 2.249 178.543 176.300 -0.009 0.000 1.134 68 R CA 1.232 57.327 56.100 -0.009 0.000 0.952 68 R CB -0.435 29.862 30.300 -0.005 0.000 0.850 68 R HN 0.353 nan 8.270 nan 0.000 0.433 69 L N 0.549 121.766 121.223 -0.011 0.000 2.141 69 L HA -0.160 4.181 4.340 0.001 0.000 0.209 69 L C 2.134 178.998 176.870 -0.010 0.000 1.094 69 L CA 1.397 56.231 54.840 -0.010 0.000 0.763 69 L CB -0.313 41.739 42.059 -0.012 0.000 0.908 69 L HN 0.255 nan 8.230 nan 0.000 0.437 70 E N -0.574 119.618 120.200 -0.012 0.000 2.076 70 E HA -0.139 4.212 4.350 0.001 0.000 0.190 70 E C 2.094 178.687 176.600 -0.011 0.000 0.979 70 E CA 1.702 58.095 56.400 -0.012 0.000 0.807 70 E CB -0.000 29.692 29.700 -0.013 0.000 0.761 70 E HN 0.528 nan 8.360 nan 0.000 0.454 71 T N -3.330 111.216 114.554 -0.012 0.000 3.037 71 T HA 0.243 4.594 4.350 0.001 0.000 0.252 71 T C 1.661 176.356 174.700 -0.009 0.000 1.073 71 T CA 0.534 62.627 62.100 -0.012 0.000 1.091 71 T CB 0.644 69.503 68.868 -0.015 0.000 0.935 71 T HN 0.292 nan 8.240 nan 0.000 0.488 72 G N 1.786 110.581 108.800 -0.008 0.000 2.179 72 G HA2 -0.267 3.693 3.960 0.001 0.000 0.260 72 G HA3 -0.267 3.693 3.960 0.001 0.000 0.260 72 G C 0.043 174.940 174.900 -0.004 0.000 0.977 72 G CA 0.042 45.139 45.100 -0.006 0.000 0.641 72 G HN 0.750 nan 8.290 nan 0.000 0.533 73 N N 1.060 119.757 118.700 -0.005 0.000 2.399 73 N HA 0.231 4.971 4.740 0.001 0.000 0.259 73 N C 1.110 176.619 175.510 -0.001 0.000 1.160 73 N CA -0.055 52.993 53.050 -0.003 0.000 0.946 73 N CB 0.594 39.078 38.487 -0.005 0.000 1.156 73 N HN 0.268 nan 8.380 nan 0.000 0.489 74 E N 1.154 121.354 120.200 0.000 0.000 2.502 74 E HA -0.040 4.310 4.350 0.001 0.000 0.194 74 E C 1.277 177.879 176.600 0.003 0.000 1.062 74 E CA 0.251 56.652 56.400 0.002 0.000 0.867 74 E CB -0.011 29.689 29.700 0.001 0.000 0.888 74 E HN 0.691 nan 8.360 nan 0.000 0.510 75 S N -0.283 115.419 115.700 0.004 0.000 2.527 75 S HA 0.072 4.542 4.470 0.001 0.000 0.222 75 S C 1.102 175.706 174.600 0.007 0.000 0.985 75 S CA -0.177 58.026 58.200 0.006 0.000 0.921 75 S CB -0.193 63.013 63.200 0.009 0.000 0.772 75 S HN 0.083 nan 8.310 nan 0.000 0.529 76 L N 2.665 123.892 121.223 0.006 0.000 2.426 76 L HA 0.329 4.670 4.340 0.001 0.000 0.271 76 L C 0.202 177.084 176.870 0.020 0.000 1.169 76 L CA -0.084 54.762 54.840 0.010 0.000 0.836 76 L CB 0.383 42.445 42.059 0.005 0.000 1.112 76 L HN 0.511 nan 8.230 nan 0.000 0.465 77 Q N 2.577 122.396 119.800 0.031 0.000 2.391 77 Q HA 0.457 4.798 4.340 0.001 0.000 0.279 77 Q C -1.497 174.560 176.000 0.095 0.000 1.028 77 Q CA -0.890 54.940 55.803 0.046 0.000 0.836 77 Q CB 2.183 30.926 28.738 0.007 0.000 1.414 77 Q HN 0.382 nan 8.270 nan 0.000 0.397 78 F N 2.908 122.838 119.950 -0.034 0.000 2.415 78 F HA 0.619 5.146 4.527 0.001 0.000 0.348 78 F C -1.403 174.377 175.800 -0.033 0.000 1.119 78 F CA -1.320 56.657 58.000 -0.038 0.000 1.069 78 F CB 0.899 39.874 39.000 -0.041 0.000 1.124 78 F HN 0.564 nan 8.300 nan 0.000 0.472 79 I N 6.580 126.703 120.570 -0.744 0.000 2.355 79 I HA 0.476 4.647 4.170 0.001 0.000 0.288 79 I C -0.203 175.346 176.117 -0.947 0.000 0.999 79 I CA -0.857 60.037 61.300 -0.676 0.000 1.163 79 I CB 1.325 39.136 38.000 -0.315 0.000 1.316 79 I HN 0.784 nan 8.210 nan 0.000 0.454 80 A N 6.842 129.166 122.820 -0.827 0.000 2.301 80 A HA 0.712 5.033 4.320 0.001 0.000 0.298 80 A C -0.408 177.035 177.584 -0.235 0.000 1.185 80 A CA -0.395 51.343 52.037 -0.497 0.000 0.830 80 A CB 0.806 19.651 19.000 -0.259 0.000 1.112 80 A HN 0.480 nan 8.150 nan 0.000 0.508 81 V N 3.987 123.818 119.914 -0.138 0.000 2.409 81 V HA 0.378 4.498 4.120 0.001 0.000 0.291 81 V C 0.170 176.246 176.094 -0.031 0.000 1.020 81 V CA -0.589 61.663 62.300 -0.081 0.000 0.848 81 V CB 1.305 33.085 31.823 -0.072 0.000 0.990 81 V HN 0.944 nan 8.190 nan 0.000 0.430 82 R N 4.688 125.177 120.500 -0.019 0.000 2.254 82 R HA 0.630 4.971 4.340 0.001 0.000 0.318 82 R C -0.795 175.511 176.300 0.010 0.000 1.031 82 R CA -0.439 55.664 56.100 0.005 0.000 0.905 82 R CB 1.133 31.438 30.300 0.007 0.000 1.050 82 R HN 0.622 nan 8.270 nan 0.000 0.456 83 L N 4.980 126.218 121.223 0.025 0.000 2.732 83 L HA 0.302 4.642 4.340 0.001 0.000 0.246 83 L C -2.063 174.842 176.870 0.058 0.000 1.407 83 L CA -1.671 53.191 54.840 0.036 0.000 0.861 83 L CB 1.004 43.085 42.059 0.037 0.000 1.161 83 L HN 0.369 nan 8.230 nan 0.000 0.510 84 P HA -0.084 nan 4.420 nan 0.000 0.272 84 P C -1.164 176.201 177.300 0.107 0.000 1.223 84 P CA -0.035 63.110 63.100 0.074 0.000 0.784 84 P CB 0.904 32.630 31.700 0.043 0.000 0.923 85 Y N 2.420 122.726 120.300 0.009 0.000 2.700 85 Y HA 0.444 4.994 4.550 0.001 0.000 0.333 85 Y C 1.077 176.982 175.900 0.008 0.000 1.036 85 Y CA 1.035 59.139 58.100 0.007 0.000 1.287 85 Y CB -0.221 38.243 38.460 0.007 0.000 1.132 85 Y HN 0.912 nan 8.280 nan 0.000 0.510 86 G N 2.777 111.414 108.800 -0.271 0.000 2.523 86 G HA2 -0.247 3.714 3.960 0.001 0.000 0.271 86 G HA3 -0.247 3.714 3.960 0.001 0.000 0.271 86 G C -1.140 173.717 174.900 -0.072 0.000 1.146 86 G CA -0.200 44.767 45.100 -0.221 0.000 0.961 86 G HN 0.729 nan 8.290 nan 0.000 0.549 87 V N 2.313 122.207 119.914 -0.032 0.000 2.311 87 V HA 0.507 4.628 4.120 0.001 0.000 0.275 87 V C 0.616 176.730 176.094 0.035 0.000 1.022 87 V CA 0.054 62.356 62.300 0.002 0.000 0.830 87 V CB 1.165 32.988 31.823 -0.000 0.000 1.012 87 V HN 0.756 nan 8.190 nan 0.000 0.452 88 Q N 3.313 123.139 119.800 0.043 0.000 2.304 88 Q HA 0.404 4.744 4.340 0.001 0.000 0.260 88 Q C 0.909 176.937 176.000 0.047 0.000 0.965 88 Q CA -0.049 55.789 55.803 0.058 0.000 0.898 88 Q CB 1.439 30.212 28.738 0.059 0.000 1.196 88 Q HN 0.880 nan 8.270 nan 0.000 0.402 89 A N 4.105 126.955 122.820 0.050 0.000 2.291 89 A HA 0.011 4.332 4.320 0.001 0.000 0.220 89 A C 0.337 177.946 177.584 0.042 0.000 1.262 89 A CA 0.302 52.364 52.037 0.042 0.000 0.867 89 A CB 0.169 19.195 19.000 0.042 0.000 0.888 89 A HN 0.797 nan 8.150 nan 0.000 0.487 90 D N -0.804 119.623 120.400 0.045 0.000 2.513 90 D HA 0.061 4.701 4.640 0.001 0.000 0.222 90 D C 1.130 177.458 176.300 0.047 0.000 1.210 90 D CA 0.009 54.037 54.000 0.047 0.000 0.825 90 D CB 0.267 41.097 40.800 0.050 0.000 1.037 90 D HN 0.528 nan 8.370 nan 0.000 0.506 91 E N 0.511 120.736 120.200 0.042 0.000 2.086 91 E HA -0.236 4.114 4.350 0.001 0.000 0.200 91 E C 1.710 178.337 176.600 0.045 0.000 1.012 91 E CA 0.970 57.394 56.400 0.040 0.000 0.812 91 E CB 0.157 29.876 29.700 0.032 0.000 0.743 91 E HN 0.195 nan 8.360 nan 0.000 0.453 92 Q N 0.640 120.467 119.800 0.045 0.000 2.135 92 Q HA -0.176 4.164 4.340 0.001 0.000 0.204 92 Q C 1.741 177.787 176.000 0.077 0.000 0.981 92 Q CA 1.263 57.097 55.803 0.052 0.000 0.856 92 Q CB -0.253 28.509 28.738 0.040 0.000 0.902 92 Q HN 0.287 nan 8.270 nan 0.000 0.425 93 D N -0.723 119.725 120.400 0.080 0.000 2.144 93 D HA -0.102 4.538 4.640 0.001 0.000 0.200 93 D C 1.982 178.325 176.300 0.070 0.000 0.978 93 D CA 0.734 54.788 54.000 0.090 0.000 0.833 93 D CB -0.252 40.590 40.800 0.071 0.000 0.961 93 D HN 0.238 nan 8.370 nan 0.000 0.470 94 C N 0.775 120.113 119.300 0.063 0.000 2.440 94 C HA -0.068 4.392 4.460 0.001 0.000 0.278 94 C C 2.588 177.620 174.990 0.070 0.000 1.295 94 C CA 0.272 59.328 59.018 0.063 0.000 1.738 94 C CB -0.590 27.182 27.740 0.054 0.000 1.987 94 C HN 0.362 nan 8.230 nan 0.000 0.492 95 Q N 0.952 120.792 119.800 0.067 0.000 2.084 95 Q HA -0.155 4.185 4.340 0.001 0.000 0.202 95 Q C 1.677 177.729 176.000 0.088 0.000 0.978 95 Q CA 1.631 57.475 55.803 0.067 0.000 0.844 95 Q CB -0.591 28.181 28.738 0.057 0.000 0.898 95 Q HN 0.647 nan 8.270 nan 0.000 0.426 96 D N 0.366 120.828 120.400 0.103 0.000 2.144 96 D HA -0.065 4.576 4.640 0.001 0.000 0.200 96 D C 1.737 178.115 176.300 0.130 0.000 0.978 96 D CA 1.244 55.320 54.000 0.127 0.000 0.833 96 D CB -0.149 40.761 40.800 0.185 0.000 0.961 96 D HN 0.224 nan 8.370 nan 0.000 0.470 97 A N 0.746 123.632 122.820 0.110 0.000 1.902 97 A HA -0.142 4.179 4.320 0.001 0.000 0.217 97 A C 2.338 180.042 177.584 0.199 0.000 1.181 97 A CA 0.924 53.054 52.037 0.156 0.000 0.623 97 A CB -0.710 18.361 19.000 0.117 0.000 0.818 97 A HN 0.197 nan 8.150 nan 0.000 0.443 98 I N -0.281 120.373 120.570 0.139 0.000 2.226 98 I HA -0.265 3.905 4.170 0.001 0.000 0.245 98 I C 2.931 179.116 176.117 0.114 0.000 1.100 98 I CA 1.039 62.409 61.300 0.117 0.000 1.374 98 I CB -0.361 37.687 38.000 0.080 0.000 1.057 98 I HN 0.354 nan 8.210 nan 0.000 0.413 99 A N 0.514 123.408 122.820 0.124 0.000 1.972 99 A HA -0.247 4.074 4.320 0.001 0.000 0.219 99 A C 2.186 179.862 177.584 0.154 0.000 1.169 99 A CA 1.423 53.530 52.037 0.117 0.000 0.635 99 A CB -0.798 18.271 19.000 0.115 0.000 0.810 99 A HN 0.492 nan 8.150 nan 0.000 0.446 100 F N 0.295 120.268 119.950 0.038 0.000 2.187 100 F HA 0.041 4.568 4.527 0.001 0.000 0.295 100 F C 1.806 177.623 175.800 0.029 0.000 1.091 100 F CA 1.138 59.156 58.000 0.030 0.000 1.308 100 F CB -0.158 38.855 39.000 0.022 0.000 1.030 100 F HN 0.153 nan 8.300 nan 0.000 0.487 101 I N 0.015 120.513 120.570 -0.119 0.000 2.406 101 I HA -0.185 3.986 4.170 0.001 0.000 0.249 101 I C 0.646 176.695 176.117 -0.113 0.000 1.122 101 I CA 0.846 62.023 61.300 -0.206 0.000 1.431 101 I CB -0.530 37.483 38.000 0.022 0.000 1.087 101 I HN 0.126 nan 8.210 nan 0.000 0.424 102 Q N 0.539 120.328 119.800 -0.018 0.000 2.459 102 Q HA -0.143 4.197 4.340 0.001 0.000 0.322 102 Q C -2.147 173.885 176.000 0.053 0.000 1.427 102 Q CA -0.373 55.435 55.803 0.007 0.000 0.861 102 Q CB -1.591 27.129 28.738 -0.030 0.000 1.137 102 Q HN 0.378 nan 8.270 nan 0.000 0.394 103 P HA -0.039 nan 4.420 nan 0.000 0.271 103 P C 0.223 177.579 177.300 0.095 0.000 1.218 103 P CA -0.046 63.181 63.100 0.212 0.000 0.780 103 P CB 0.700 32.505 31.700 0.176 0.000 0.901 104 D N 0.949 121.411 120.400 0.103 0.000 2.144 104 D HA -0.097 4.544 4.640 0.001 0.000 0.199 104 D C 1.036 177.325 176.300 -0.018 0.000 0.984 104 D CA 1.609 55.630 54.000 0.035 0.000 0.834 104 D CB 0.349 41.173 40.800 0.040 0.000 0.955 104 D HN 0.427 nan 8.370 nan 0.000 0.465 105 R N -0.388 120.066 120.500 -0.076 0.000 2.626 105 R HA 0.440 4.781 4.340 0.001 0.000 0.274 105 R C -2.017 174.196 176.300 -0.144 0.000 1.031 105 R CA -0.471 55.571 56.100 -0.096 0.000 0.898 105 R CB 2.116 32.355 30.300 -0.101 0.000 1.222 105 R HN -0.258 nan 8.270 nan 0.000 0.455 106 V N 5.555 125.411 119.914 -0.096 0.000 2.443 106 V HA 0.438 4.558 4.120 0.001 0.000 0.293 106 V C -0.476 175.575 176.094 -0.072 0.000 1.021 106 V CA -0.720 61.524 62.300 -0.093 0.000 0.848 106 V CB 1.652 33.446 31.823 -0.049 0.000 0.998 106 V HN 0.594 nan 8.190 nan 0.000 0.424 107 L N 3.769 124.943 121.223 -0.082 0.000 2.317 107 L HA 0.664 5.004 4.340 0.001 0.000 0.281 107 L C 0.071 176.916 176.870 -0.042 0.000 1.024 107 L CA -0.265 54.540 54.840 -0.058 0.000 0.810 107 L CB 2.208 44.228 42.059 -0.065 0.000 1.240 107 L HN 0.544 nan 8.230 nan 0.000 0.427 108 T N 2.532 117.069 114.554 -0.027 0.000 2.772 108 T HA 0.491 4.842 4.350 0.001 0.000 0.288 108 T C -0.356 174.337 174.700 -0.012 0.000 0.994 108 T CA -0.377 61.714 62.100 -0.016 0.000 0.951 108 T CB 1.508 70.370 68.868 -0.010 0.000 0.933 108 T HN 0.187 nan 8.240 nan 0.000 0.447 109 V N 4.566 124.476 119.914 -0.007 0.000 2.407 109 V HA 0.407 4.528 4.120 0.001 0.000 0.291 109 V C 0.058 176.156 176.094 0.006 0.000 1.018 109 V CA -1.126 61.173 62.300 -0.002 0.000 0.842 109 V CB 1.569 33.392 31.823 0.000 0.000 0.996 109 V HN 0.761 nan 8.190 nan 0.000 0.426 110 N N 4.418 123.117 118.700 -0.002 0.000 2.408 110 N HA 0.248 4.988 4.740 0.001 0.000 0.257 110 N C 0.883 176.393 175.510 0.001 0.000 1.064 110 N CA -0.321 52.725 53.050 -0.007 0.000 0.952 110 N CB 1.519 39.986 38.487 -0.033 0.000 1.093 110 N HN 0.832 nan 8.380 nan 0.000 0.490 111 I N 1.259 121.852 120.570 0.038 0.000 3.564 111 I HA 0.056 4.226 4.170 0.001 0.000 0.294 111 I C 1.862 178.031 176.117 0.087 0.000 1.289 111 I CA 0.145 61.490 61.300 0.074 0.000 1.325 111 I CB 0.133 38.206 38.000 0.122 0.000 1.039 111 I HN 0.353 nan 8.210 nan 0.000 0.474 112 K N 2.078 122.449 120.400 -0.049 0.000 2.032 112 K HA -0.113 4.207 4.320 0.001 0.000 0.209 112 K C 2.159 178.718 176.600 -0.067 0.000 1.048 112 K CA 1.813 57.963 56.287 -0.228 0.000 0.927 112 K CB -0.480 31.686 32.500 -0.558 0.000 0.712 112 K HN 0.501 nan 8.250 nan 0.000 0.441 113 G N 0.344 109.111 108.800 -0.054 0.000 2.446 113 G HA2 -0.291 3.670 3.960 0.001 0.000 0.217 113 G HA3 -0.291 3.670 3.960 0.001 0.000 0.217 113 G C 1.554 176.461 174.900 0.012 0.000 1.168 113 G CA 1.045 46.131 45.100 -0.022 0.000 0.771 113 G HN 0.458 nan 8.290 nan 0.000 0.551 114 A N -0.086 122.750 122.820 0.027 0.000 1.930 114 A HA 0.147 4.467 4.320 0.001 0.000 0.217 114 A C 2.599 180.217 177.584 0.056 0.000 1.175 114 A CA 1.710 53.769 52.037 0.037 0.000 0.627 114 A CB -0.506 18.516 19.000 0.037 0.000 0.815 114 A HN 0.256 nan 8.150 nan 0.000 0.443 115 V N 0.214 120.186 119.914 0.097 0.000 2.358 115 V HA -0.238 3.883 4.120 0.001 0.000 0.246 115 V C 2.541 178.697 176.094 0.103 0.000 1.047 115 V CA 1.862 64.235 62.300 0.122 0.000 1.035 115 V CB -0.743 31.227 31.823 0.244 0.000 0.658 115 V HN 0.565 nan 8.190 nan 0.000 0.452 116 L N 0.018 121.302 121.223 0.103 0.000 2.083 116 L HA -0.143 4.197 4.340 0.001 0.000 0.209 116 L C 2.721 179.617 176.870 0.043 0.000 1.083 116 L CA 1.473 56.356 54.840 0.071 0.000 0.752 116 L CB -0.792 41.294 42.059 0.045 0.000 0.899 116 L HN 0.370 nan 8.230 nan 0.000 0.433 117 A N -0.550 122.290 122.820 0.034 0.000 1.898 117 A HA -0.176 4.144 4.320 0.001 0.000 0.216 117 A C 2.508 180.106 177.584 0.022 0.000 1.181 117 A CA 2.006 54.056 52.037 0.023 0.000 0.620 117 A CB -0.562 18.448 19.000 0.018 0.000 0.819 117 A HN 0.360 nan 8.150 nan 0.000 0.442 118 S N -0.172 115.544 115.700 0.026 0.000 2.382 118 S HA -0.154 4.316 4.470 0.001 0.000 0.228 118 S C 1.798 176.409 174.600 0.019 0.000 1.027 118 S CA 1.484 59.697 58.200 0.020 0.000 0.991 118 S CB -0.290 62.922 63.200 0.021 0.000 0.823 118 S HN 0.703 nan 8.310 nan 0.000 0.469 119 E N 0.651 120.866 120.200 0.026 0.000 2.150 119 E HA -0.172 4.179 4.350 0.001 0.000 0.193 119 E C 2.196 178.808 176.600 0.020 0.000 0.985 119 E CA 0.837 57.251 56.400 0.023 0.000 0.814 119 E CB -0.117 29.603 29.700 0.033 0.000 0.752 119 E HN 0.295 nan 8.360 nan 0.000 0.466 120 Q N 1.044 120.857 119.800 0.021 0.000 2.119 120 Q HA -0.077 4.263 4.340 0.001 0.000 0.201 120 Q C 1.914 177.922 176.000 0.012 0.000 0.972 120 Q CA 1.713 57.525 55.803 0.016 0.000 0.847 120 Q CB -0.274 28.473 28.738 0.015 0.000 0.903 120 Q HN 0.225 nan 8.270 nan 0.000 0.433 121 A N -0.110 122.716 122.820 0.011 0.000 1.930 121 A HA -0.087 4.233 4.320 0.001 0.000 0.217 121 A C 2.070 179.659 177.584 0.007 0.000 1.175 121 A CA 1.259 53.301 52.037 0.008 0.000 0.627 121 A CB -0.605 18.399 19.000 0.007 0.000 0.815 121 A HN 0.440 nan 8.150 nan 0.000 0.443 122 L N -1.328 119.900 121.223 0.009 0.000 2.109 122 L HA -0.079 4.262 4.340 0.001 0.000 0.207 122 L C 2.733 179.608 176.870 0.008 0.000 1.086 122 L CA 1.368 56.212 54.840 0.007 0.000 0.760 122 L CB -0.369 41.694 42.059 0.007 0.000 0.910 122 L HN 0.439 nan 8.230 nan 0.000 0.437 123 R N 0.571 121.077 120.500 0.010 0.000 2.081 123 R HA -0.189 4.151 4.340 0.001 0.000 0.235 123 R C 2.032 178.337 176.300 0.009 0.000 1.131 123 R CA 1.629 57.736 56.100 0.010 0.000 0.960 123 R CB -0.074 30.233 30.300 0.013 0.000 0.856 123 R HN 0.390 nan 8.270 nan 0.000 0.436 124 E N -0.441 119.764 120.200 0.008 0.000 2.204 124 E HA -0.145 4.206 4.350 0.001 0.000 0.194 124 E C 1.653 178.256 176.600 0.005 0.000 0.989 124 E CA 0.950 57.354 56.400 0.006 0.000 0.824 124 E CB 0.040 29.743 29.700 0.006 0.000 0.756 124 E HN 0.469 nan 8.360 nan 0.000 0.477 125 A N 0.060 122.883 122.820 0.005 0.000 2.123 125 A HA 0.216 4.537 4.320 0.001 0.000 0.214 125 A C 1.752 179.339 177.584 0.004 0.000 1.152 125 A CA 1.017 53.056 52.037 0.004 0.000 0.728 125 A CB 0.127 19.129 19.000 0.003 0.000 0.814 125 A HN 0.338 nan 8.150 nan 0.000 0.464 126 G N -1.566 107.237 108.800 0.005 0.000 2.183 126 G HA2 -0.074 3.886 3.960 0.001 0.000 0.168 126 G HA3 -0.074 3.886 3.960 0.001 0.000 0.168 126 G C -0.247 174.658 174.900 0.007 0.000 1.008 126 G CA -0.052 45.051 45.100 0.006 0.000 0.677 126 G HN 0.250 nan 8.290 nan 0.000 0.498 127 I N 1.901 122.476 120.570 0.008 0.000 2.382 127 I HA 0.441 4.612 4.170 0.001 0.000 0.286 127 I C -0.380 175.744 176.117 0.011 0.000 1.002 127 I CA -0.848 60.457 61.300 0.009 0.000 1.135 127 I CB 1.332 39.337 38.000 0.008 0.000 1.288 127 I HN 0.030 nan 8.210 nan 0.000 0.448 128 E N 6.602 126.810 120.200 0.013 0.000 2.179 128 E HA 0.539 4.890 4.350 0.001 0.000 0.275 128 E C -0.563 176.048 176.600 0.018 0.000 0.945 128 E CA -0.776 55.633 56.400 0.016 0.000 0.792 128 E CB 2.859 32.569 29.700 0.017 0.000 1.125 128 E HN 0.437 nan 8.360 nan 0.000 0.397 129 L N 1.519 122.752 121.223 0.017 0.000 2.379 129 L HA 0.291 4.632 4.340 0.001 0.000 0.269 129 L C 0.871 177.757 176.870 0.027 0.000 1.084 129 L CA -0.676 54.175 54.840 0.017 0.000 0.802 129 L CB 1.138 43.197 42.059 0.001 0.000 1.175 129 L HN 0.517 nan 8.230 nan 0.000 0.448 130 S N -0.780 114.946 115.700 0.043 0.000 2.652 130 S HA 0.175 4.645 4.470 0.001 0.000 0.270 130 S C 0.477 175.113 174.600 0.061 0.000 1.243 130 S CA -0.830 57.409 58.200 0.065 0.000 0.999 130 S CB 1.459 64.722 63.200 0.104 0.000 0.973 130 S HN 0.579 nan 8.310 nan 0.000 0.544 131 D N 0.305 120.748 120.400 0.072 0.000 2.149 131 D HA -0.107 4.533 4.640 0.001 0.000 0.198 131 D C 1.376 177.720 176.300 0.074 0.000 0.990 131 D CA 1.159 55.192 54.000 0.055 0.000 0.839 131 D CB -0.353 40.486 40.800 0.064 0.000 0.948 131 D HN 0.599 nan 8.370 nan 0.000 0.460 132 F N 1.603 121.548 119.950 -0.009 0.000 2.102 132 F HA -0.195 4.332 4.527 0.001 0.000 0.298 132 F C 2.191 177.979 175.800 -0.019 0.000 1.105 132 F CA 0.978 58.973 58.000 -0.009 0.000 1.239 132 F CB -0.412 38.594 39.000 0.010 0.000 0.991 132 F HN -0.222 nan 8.300 nan 0.000 0.474 133 V N 1.001 120.830 119.914 -0.143 0.000 2.515 133 V HA -0.239 3.882 4.120 0.001 0.000 0.250 133 V C 2.574 178.546 176.094 -0.203 0.000 1.058 133 V CA 2.024 64.185 62.300 -0.232 0.000 1.064 133 V CB -0.817 30.978 31.823 -0.048 0.000 0.675 133 V HN 0.333 nan 8.190 nan 0.000 0.461 134 R N 0.467 120.888 120.500 -0.133 0.000 2.115 134 R HA -0.110 4.230 4.340 0.001 0.000 0.230 134 R C 2.297 178.483 176.300 -0.189 0.000 1.111 134 R CA 1.590 57.612 56.100 -0.129 0.000 0.976 134 R CB -0.615 29.627 30.300 -0.097 0.000 0.870 134 R HN 0.516 nan 8.270 nan 0.000 0.445 135 G N 0.727 109.394 108.800 -0.221 0.000 2.418 135 G HA2 -0.256 3.704 3.960 0.001 0.000 0.217 135 G HA3 -0.256 3.704 3.960 0.001 0.000 0.217 135 G C 1.140 175.888 174.900 -0.253 0.000 1.158 135 G CA 0.652 45.612 45.100 -0.233 0.000 0.771 135 G HN 0.330 nan 8.290 nan 0.000 0.545 136 N N 0.470 118.968 118.700 -0.338 0.000 2.244 136 N HA -0.071 4.669 4.740 0.001 0.000 0.183 136 N C 2.013 177.430 175.510 -0.155 0.000 1.016 136 N CA 0.965 53.852 53.050 -0.273 0.000 0.866 136 N CB -0.269 38.011 38.487 -0.345 0.000 0.980 136 N HN 0.559 nan 8.380 nan 0.000 0.430 137 E N 1.431 121.545 120.200 -0.144 0.000 2.077 137 E HA -0.147 4.204 4.350 0.001 0.000 0.193 137 E C 1.446 178.006 176.600 -0.066 0.000 0.989 137 E CA 1.038 57.389 56.400 -0.082 0.000 0.800 137 E CB 0.173 29.829 29.700 -0.073 0.000 0.746 137 E HN 0.290 nan 8.360 nan 0.000 0.452 138 K N 0.054 120.390 120.400 -0.105 0.000 2.057 138 K HA -0.117 4.203 4.320 0.001 0.000 0.207 138 K C 2.179 178.753 176.600 -0.043 0.000 1.049 138 K CA 1.062 57.297 56.287 -0.085 0.000 0.931 138 K CB -0.147 32.248 32.500 -0.175 0.000 0.714 138 K HN 0.104 nan 8.250 nan 0.000 0.440 139 A N 1.698 124.481 122.820 -0.062 0.000 1.933 139 A HA -0.172 4.149 4.320 0.001 0.000 0.218 139 A C 2.034 179.623 177.584 0.008 0.000 1.175 139 A CA 1.303 53.322 52.037 -0.029 0.000 0.628 139 A CB -0.351 18.619 19.000 -0.051 0.000 0.814 139 A HN 0.216 nan 8.150 nan 0.000 0.444 140 R N -0.976 119.527 120.500 0.005 0.000 2.115 140 R HA -0.087 4.253 4.340 0.001 0.000 0.226 140 R C 2.139 178.463 176.300 0.040 0.000 1.100 140 R CA 1.282 57.402 56.100 0.034 0.000 0.980 140 R CB -0.157 30.160 30.300 0.028 0.000 0.875 140 R HN 0.607 nan 8.270 nan 0.000 0.445 141 E N 1.278 121.496 120.200 0.030 0.000 2.106 141 E HA -0.120 4.230 4.350 0.001 0.000 0.192 141 E C 1.783 178.415 176.600 0.053 0.000 0.984 141 E CA 1.283 57.708 56.400 0.042 0.000 0.806 141 E CB 0.089 29.817 29.700 0.047 0.000 0.750 141 E HN 0.143 nan 8.360 nan 0.000 0.458 142 R N -0.285 120.244 120.500 0.049 0.000 2.092 142 R HA -0.068 4.272 4.340 0.001 0.000 0.231 142 R C 2.381 178.725 176.300 0.073 0.000 1.119 142 R CA 1.437 57.568 56.100 0.052 0.000 0.970 142 R CB -0.402 29.923 30.300 0.041 0.000 0.864 142 R HN 0.332 nan 8.270 nan 0.000 0.440 143 M N 1.596 121.254 119.600 0.097 0.000 2.086 143 M HA -0.189 4.291 4.480 0.001 0.000 0.261 143 M C 1.524 177.959 176.300 0.225 0.000 1.067 143 M CA 1.883 57.288 55.300 0.175 0.000 1.116 143 M CB -0.278 32.418 32.600 0.160 0.000 1.348 143 M HN -0.036 nan 8.290 nan 0.000 0.407 144 K N 0.191 120.672 120.400 0.136 0.000 2.044 144 K HA -0.143 4.177 4.320 0.001 0.000 0.210 144 K C 2.092 178.762 176.600 0.116 0.000 1.049 144 K CA 1.837 58.194 56.287 0.118 0.000 0.927 144 K CB -0.449 32.088 32.500 0.061 0.000 0.713 144 K HN 0.483 nan 8.250 nan 0.000 0.443 145 A N 1.527 124.394 122.820 0.079 0.000 1.877 145 A HA -0.254 4.066 4.320 0.001 0.000 0.216 145 A C 2.095 179.698 177.584 0.032 0.000 1.186 145 A CA 1.536 53.602 52.037 0.048 0.000 0.620 145 A CB -0.532 18.487 19.000 0.032 0.000 0.822 145 A HN 0.335 nan 8.150 nan 0.000 0.443 146 Q N -1.880 117.936 119.800 0.027 0.000 2.084 146 Q HA -0.191 4.149 4.340 0.001 0.000 0.202 146 Q C 1.917 177.839 176.000 -0.129 0.000 0.978 146 Q CA 1.794 57.561 55.803 -0.061 0.000 0.844 146 Q CB -0.314 28.371 28.738 -0.088 0.000 0.898 146 Q HN 0.830 nan 8.270 nan 0.000 0.426 147 Y N 0.187 120.487 120.300 -0.001 0.000 2.293 147 Y HA -0.140 4.411 4.550 0.001 0.000 0.291 147 Y C 2.601 178.500 175.900 -0.002 0.000 1.137 147 Y CA 1.074 59.173 58.100 -0.001 0.000 1.202 147 Y CB 0.149 38.608 38.460 -0.002 0.000 0.990 147 Y HN 0.024 nan 8.280 nan 0.000 0.537 148 S N -0.068 115.700 115.700 0.113 0.000 2.383 148 S HA -0.138 4.333 4.470 0.001 0.000 0.227 148 S C 2.022 176.635 174.600 0.022 0.000 1.026 148 S CA 1.187 59.425 58.200 0.063 0.000 0.981 148 S CB -0.368 62.860 63.200 0.046 0.000 0.818 148 S HN 0.358 nan 8.310 nan 0.000 0.472 149 I N 1.582 122.148 120.570 -0.007 0.000 2.252 149 I HA -0.191 3.980 4.170 0.001 0.000 0.245 149 I C 2.646 178.738 176.117 -0.041 0.000 1.102 149 I CA 1.092 62.373 61.300 -0.032 0.000 1.385 149 I CB -0.422 37.544 38.000 -0.057 0.000 1.064 149 I HN 0.257 nan 8.210 nan 0.000 0.414 150 A N 0.810 123.588 122.820 -0.069 0.000 1.933 150 A HA -0.111 4.209 4.320 0.001 0.000 0.218 150 A C 2.415 179.996 177.584 -0.005 0.000 1.175 150 A CA 1.781 53.776 52.037 -0.070 0.000 0.628 150 A CB -1.346 17.555 19.000 -0.166 0.000 0.814 150 A HN 0.466 nan 8.150 nan 0.000 0.444 151 G N -1.234 107.581 108.800 0.024 0.000 2.422 151 G HA2 -0.123 3.837 3.960 0.001 0.000 0.218 151 G HA3 -0.123 3.837 3.960 0.001 0.000 0.218 151 G C 1.309 176.227 174.900 0.030 0.000 1.140 151 G CA 1.170 46.298 45.100 0.046 0.000 0.775 151 G HN 0.376 nan 8.290 nan 0.000 0.545 152 M N 1.163 120.773 119.600 0.016 0.000 2.509 152 M HA 0.119 4.600 4.480 0.001 0.000 0.250 152 M C 1.908 178.212 176.300 0.007 0.000 1.132 152 M CA 1.024 56.330 55.300 0.010 0.000 1.080 152 M CB -0.298 32.304 32.600 0.003 0.000 1.408 152 M HN 0.318 nan 8.290 nan 0.000 0.484 153 T N -3.902 110.654 114.554 0.004 0.000 3.182 153 T HA 0.250 4.601 4.350 0.001 0.000 0.277 153 T C 0.417 175.128 174.700 0.018 0.000 1.013 153 T CA -0.074 62.027 62.100 0.002 0.000 0.900 153 T CB -0.132 68.724 68.868 -0.020 0.000 1.098 153 T HN 0.170 nan 8.240 nan 0.000 0.543 154 S N 0.199 115.923 115.700 0.040 0.000 3.631 154 S HA -0.056 4.415 4.470 0.001 0.000 0.366 154 S C 0.735 175.373 174.600 0.063 0.000 0.993 154 S CA 0.451 58.699 58.200 0.080 0.000 1.167 154 S CB -1.647 61.610 63.200 0.096 0.000 0.909 154 S HN 1.220 nan 8.310 nan 0.000 0.478 155 G N -0.532 108.286 108.800 0.031 0.000 3.013 155 G HA2 0.841 4.802 3.960 0.001 0.000 0.278 155 G HA3 0.841 4.802 3.960 0.001 0.000 0.278 155 G C -0.374 174.515 174.900 -0.018 0.000 1.353 155 G CA -0.149 44.950 45.100 -0.001 0.000 1.043 155 G HN 1.137 nan 8.290 nan 0.000 0.523 156 V N -2.592 117.292 119.914 -0.049 0.000 2.914 156 V HA 0.785 4.906 4.120 0.001 0.000 0.314 156 V C -0.382 175.623 176.094 -0.149 0.000 1.084 156 V CA -1.097 61.153 62.300 -0.082 0.000 0.963 156 V CB 1.560 33.355 31.823 -0.046 0.000 1.025 156 V HN 0.549 nan 8.190 nan 0.000 0.432 157 V N 3.240 123.007 119.914 -0.246 0.000 2.406 157 V HA 0.387 4.508 4.120 0.001 0.000 0.272 157 V C 0.223 176.239 176.094 -0.129 0.000 1.043 157 V CA -0.352 61.785 62.300 -0.271 0.000 0.915 157 V CB 1.279 32.761 31.823 -0.569 0.000 0.988 157 V HN 0.740 nan 8.190 nan 0.000 0.466 158 V N 4.572 124.445 119.914 -0.069 0.000 2.465 158 V HA 0.662 4.783 4.120 0.001 0.000 0.279 158 V C 0.872 176.960 176.094 -0.009 0.000 1.045 158 V CA -0.062 62.220 62.300 -0.030 0.000 0.938 158 V CB 1.421 33.250 31.823 0.011 0.000 0.986 158 V HN 0.965 nan 8.190 nan 0.000 0.467 159 G N 1.914 110.710 108.800 -0.007 0.000 2.461 159 G HA2 0.524 4.485 3.960 0.001 0.000 0.329 159 G HA3 0.524 4.485 3.960 0.001 0.000 0.329 159 G C 0.534 175.447 174.900 0.022 0.000 1.170 159 G CA 0.216 45.313 45.100 -0.005 0.000 0.935 159 G HN 0.773 nan 8.290 nan 0.000 0.492 160 T N -2.055 112.513 114.554 0.023 0.000 3.092 160 T HA 0.150 4.501 4.350 0.001 0.000 0.258 160 T C 0.354 175.099 174.700 0.075 0.000 1.031 160 T CA -0.140 62.001 62.100 0.068 0.000 0.925 160 T CB 0.053 68.971 68.868 0.083 0.000 1.036 160 T HN 0.430 nan 8.240 nan 0.000 0.544 161 D N 2.831 123.228 120.400 -0.005 0.000 2.488 161 D HA 0.202 4.843 4.640 0.001 0.000 0.238 161 D C 0.160 176.508 176.300 0.079 0.000 1.138 161 D CA 0.431 54.393 54.000 -0.062 0.000 0.873 161 D CB 0.363 41.082 40.800 -0.135 0.000 1.183 161 D HN 0.767 nan 8.370 nan 0.000 0.458 162 H N 0.606 119.732 119.070 0.093 0.000 2.960 162 H HA 0.657 5.213 4.556 0.001 0.000 0.338 162 H C 0.645 175.965 175.328 -0.013 0.000 1.261 162 H CA -0.476 55.588 56.048 0.025 0.000 1.136 162 H CB 0.819 30.584 29.762 0.006 0.000 1.875 162 H HN 0.204 nan 8.280 nan 0.000 0.550 163 A N 0.691 123.559 122.820 0.082 0.000 1.917 163 A HA -0.152 4.169 4.320 0.001 0.000 0.219 163 A C 2.314 180.001 177.584 0.172 0.000 1.182 163 A CA 2.605 54.653 52.037 0.017 0.000 0.633 163 A CB -1.627 17.345 19.000 -0.048 0.000 0.819 163 A HN 0.962 nan 8.150 nan 0.000 0.448 164 A N -0.994 122.057 122.820 0.384 0.000 2.121 164 A HA -0.078 4.242 4.320 0.001 0.000 0.218 164 A C 1.876 179.629 177.584 0.282 0.000 1.154 164 A CA 1.544 53.800 52.037 0.365 0.000 0.679 164 A CB -0.305 18.982 19.000 0.478 0.000 0.795 164 A HN 0.680 nan 8.150 nan 0.000 0.458 165 E N -0.884 119.363 120.200 0.080 0.000 2.201 165 E HA 0.162 4.513 4.350 0.001 0.000 0.193 165 E C 2.270 178.992 176.600 0.204 0.000 0.957 165 E CA 0.514 56.963 56.400 0.082 0.000 0.858 165 E CB -0.086 29.522 29.700 -0.154 0.000 0.816 165 E HN 0.536 nan 8.360 nan 0.000 0.475 166 A N 1.717 124.651 122.820 0.191 0.000 1.933 166 A HA -0.153 4.167 4.320 0.001 0.000 0.218 166 A C 2.156 179.914 177.584 0.290 0.000 1.175 166 A CA 0.838 53.066 52.037 0.319 0.000 0.628 166 A CB -0.586 18.592 19.000 0.296 0.000 0.814 166 A HN 0.293 nan 8.150 nan 0.000 0.444 167 I N 0.281 120.997 120.570 0.244 0.000 2.335 167 I HA -0.220 3.951 4.170 0.001 0.000 0.251 167 I C 2.151 178.432 176.117 0.274 0.000 1.129 167 I CA 2.053 63.537 61.300 0.307 0.000 1.402 167 I CB 0.074 38.184 38.000 0.184 0.000 1.069 167 I HN 0.513 nan 8.210 nan 0.000 0.424 168 T N -2.955 111.669 114.554 0.117 0.000 3.069 168 T HA 0.308 4.659 4.350 0.001 0.000 0.252 168 T C 1.332 176.025 174.700 -0.011 0.000 1.053 168 T CA 0.292 62.395 62.100 0.004 0.000 0.964 168 T CB 0.407 69.072 68.868 -0.339 0.000 1.005 168 T HN 0.518 nan 8.240 nan 0.000 0.532 169 G N 1.582 110.379 108.800 -0.005 0.000 2.221 169 G HA2 -0.259 3.701 3.960 0.001 0.000 0.265 169 G HA3 -0.259 3.701 3.960 0.001 0.000 0.265 169 G C -0.155 174.506 174.900 -0.398 0.000 1.041 169 G CA -0.074 44.836 45.100 -0.318 0.000 0.807 169 G HN 0.538 nan 8.290 nan 0.000 0.502 170 F N 1.841 121.625 119.950 -0.277 0.000 2.659 170 F HA 0.566 5.094 4.527 0.001 0.000 0.360 170 F C 0.471 176.266 175.800 -0.009 0.000 1.218 170 F CA -1.617 56.264 58.000 -0.198 0.000 1.317 170 F CB -0.924 37.978 39.000 -0.163 0.000 1.697 170 F HN 0.323 nan 8.300 nan 0.000 0.637 171 F N -1.399 118.456 119.950 -0.158 0.000 2.693 171 F HA 0.525 5.053 4.527 0.001 0.000 0.309 171 F C -0.818 174.884 175.800 -0.162 0.000 1.129 171 F CA -1.489 56.398 58.000 -0.188 0.000 0.948 171 F CB 0.371 39.306 39.000 -0.108 0.000 1.315 171 F HN -0.317 nan 8.300 nan 0.000 0.447 172 T N 1.729 116.348 114.554 0.108 0.000 2.780 172 T HA 0.200 4.551 4.350 0.001 0.000 0.294 172 T C -0.241 174.533 174.700 0.123 0.000 0.949 172 T CA -0.513 61.594 62.100 0.013 0.000 1.074 172 T CB 0.600 69.442 68.868 -0.044 0.000 0.910 172 T HN 0.716 nan 8.240 nan 0.000 0.501 173 K N 3.139 123.526 120.400 -0.020 0.000 2.430 173 K HA -0.023 4.297 4.320 0.001 0.000 0.280 173 K C -0.350 176.156 176.600 -0.157 0.000 1.063 173 K CA 0.027 56.209 56.287 -0.176 0.000 1.071 173 K CB -0.100 32.206 32.500 -0.324 0.000 0.899 173 K HN 0.651 nan 8.250 nan 0.000 0.473 174 Y N 0.188 120.548 120.300 0.100 0.000 4.490 174 Y HA -0.280 4.270 4.550 0.001 0.000 0.233 174 Y C 0.733 176.649 175.900 0.027 0.000 1.101 174 Y CA 0.865 58.986 58.100 0.034 0.000 2.010 174 Y CB -2.123 36.342 38.460 0.008 0.000 1.622 174 Y HN 0.816 nan 8.280 nan 0.000 0.675 175 G N 0.384 109.269 108.800 0.142 0.000 3.157 175 G HA2 0.161 4.121 3.960 0.001 0.000 0.206 175 G HA3 0.161 4.121 3.960 0.001 0.000 0.206 175 G C 0.935 175.885 174.900 0.083 0.000 1.903 175 G CA 0.333 45.488 45.100 0.090 0.000 0.771 175 G HN 0.275 nan 8.290 nan 0.000 0.750 176 D N 0.660 121.094 120.400 0.057 0.000 2.348 176 D HA 0.034 4.675 4.640 0.001 0.000 0.216 176 D C 1.941 178.223 176.300 -0.031 0.000 0.970 176 D CA 0.951 54.968 54.000 0.028 0.000 0.889 176 D CB -0.476 40.334 40.800 0.017 0.000 0.912 176 D HN 0.389 nan 8.370 nan 0.000 0.524 177 G N 0.208 108.991 108.800 -0.029 0.000 2.880 177 G HA2 0.166 4.126 3.960 0.001 0.000 0.209 177 G HA3 0.166 4.126 3.960 0.001 0.000 0.209 177 G C 0.965 175.811 174.900 -0.090 0.000 1.157 177 G CA 0.067 45.006 45.100 -0.267 0.000 0.779 177 G HN 0.397 nan 8.290 nan 0.000 0.539 178 G N 1.103 109.940 108.800 0.062 0.000 2.663 178 G HA2 0.474 4.434 3.960 0.001 0.000 0.320 178 G HA3 0.474 4.434 3.960 0.001 0.000 0.320 178 G C 0.083 175.110 174.900 0.212 0.000 0.937 178 G CA 0.386 45.572 45.100 0.144 0.000 1.332 178 G HN 0.410 nan 8.290 nan 0.000 0.461 179 T N -1.559 113.084 114.554 0.149 0.000 2.804 179 T HA 0.479 4.829 4.350 0.001 0.000 0.290 179 T C -0.106 174.676 174.700 0.136 0.000 1.099 179 T CA -0.717 61.480 62.100 0.161 0.000 1.011 179 T CB 2.410 71.294 68.868 0.027 0.000 1.291 179 T HN 0.028 nan 8.240 nan 0.000 0.523 180 D N -0.336 120.104 120.400 0.067 0.000 2.338 180 D HA 0.302 4.942 4.640 0.001 0.000 0.224 180 D C 0.368 176.615 176.300 -0.088 0.000 0.967 180 D CA 0.480 54.488 54.000 0.013 0.000 0.896 180 D CB 0.796 41.591 40.800 -0.009 0.000 1.028 180 D HN 0.547 nan 8.370 nan 0.000 0.493 181 I N 0.471 120.975 120.570 -0.110 0.000 2.607 181 I HA 0.249 4.420 4.170 0.001 0.000 0.290 181 I C -1.632 174.470 176.117 -0.024 0.000 1.129 181 I CA -0.620 60.604 61.300 -0.127 0.000 1.042 181 I CB 1.794 39.595 38.000 -0.332 0.000 1.242 181 I HN -0.274 nan 8.210 nan 0.000 0.421 182 N N 8.884 127.616 118.700 0.054 0.000 2.706 182 N HA 0.327 5.067 4.740 0.001 0.000 0.240 182 N C -2.082 173.547 175.510 0.199 0.000 1.039 182 N CA -1.318 51.783 53.050 0.086 0.000 0.888 182 N CB 1.177 39.679 38.487 0.026 0.000 1.128 182 N HN 0.496 nan 8.380 nan 0.000 0.512 183 P HA -0.055 nan 4.420 nan 0.000 0.237 183 P C 0.698 178.092 177.300 0.156 0.000 1.178 183 P CA 0.712 63.981 63.100 0.282 0.000 0.766 183 P CB 0.513 32.354 31.700 0.234 0.000 0.876 184 L N -2.534 118.773 121.223 0.140 0.000 2.554 184 L HA 0.158 4.499 4.340 0.001 0.000 0.225 184 L C 1.133 178.086 176.870 0.138 0.000 1.104 184 L CA -0.507 54.402 54.840 0.115 0.000 0.866 184 L CB -0.638 41.495 42.059 0.123 0.000 1.047 184 L HN -0.114 nan 8.230 nan 0.000 0.468 185 Y N 3.272 123.592 120.300 0.033 0.000 2.805 185 Y HA -0.129 4.421 4.550 0.001 0.000 0.331 185 Y C 1.402 177.304 175.900 0.002 0.000 1.241 185 Y CA 0.977 59.090 58.100 0.021 0.000 1.546 185 Y CB 0.109 38.557 38.460 -0.020 0.000 1.248 185 Y HN 0.280 nan 8.280 nan 0.000 0.559 186 R N 1.321 121.583 120.500 -0.397 0.000 2.168 186 R HA -0.131 4.209 4.340 0.001 0.000 0.351 186 R C -1.480 174.729 176.300 -0.151 0.000 0.252 186 R CA 0.355 56.285 56.100 -0.283 0.000 1.429 186 R CB -1.920 28.307 30.300 -0.122 0.000 1.764 186 R HN 0.534 nan 8.270 nan 0.000 0.211 187 L N 3.982 125.151 121.223 -0.090 0.000 2.375 187 L HA 0.414 4.754 4.340 0.001 0.000 0.271 187 L C 0.750 177.579 176.870 -0.068 0.000 1.107 187 L CA -0.412 54.382 54.840 -0.078 0.000 0.806 187 L CB 1.088 43.095 42.059 -0.086 0.000 1.146 187 L HN 0.337 nan 8.230 nan 0.000 0.447 188 N N 0.888 119.541 118.700 -0.079 0.000 2.448 188 N HA 0.179 4.920 4.740 0.001 0.000 0.274 188 N C 0.412 175.810 175.510 -0.187 0.000 1.239 188 N CA -0.854 52.166 53.050 -0.050 0.000 0.982 188 N CB 1.329 39.816 38.487 -0.001 0.000 1.199 188 N HN 0.365 nan 8.380 nan 0.000 0.576 189 K N 0.432 120.736 120.400 -0.160 0.000 2.009 189 K HA -0.184 4.136 4.320 0.001 0.000 0.210 189 K C 2.317 178.784 176.600 -0.221 0.000 1.049 189 K CA 1.922 58.038 56.287 -0.285 0.000 0.929 189 K CB -0.358 31.986 32.500 -0.258 0.000 0.714 189 K HN 0.704 nan 8.250 nan 0.000 0.440 190 R N 0.206 120.631 120.500 -0.125 0.000 2.120 190 R HA -0.134 4.207 4.340 0.001 0.000 0.234 190 R C 2.054 178.276 176.300 -0.129 0.000 1.123 190 R CA 1.648 57.685 56.100 -0.105 0.000 0.975 190 R CB -0.531 29.739 30.300 -0.050 0.000 0.866 190 R HN 0.291 nan 8.270 nan 0.000 0.446 191 Q N 0.638 120.361 119.800 -0.128 0.000 2.167 191 Q HA -0.020 4.320 4.340 0.001 0.000 0.202 191 Q C 2.273 178.174 176.000 -0.164 0.000 0.970 191 Q CA 1.283 57.011 55.803 -0.125 0.000 0.855 191 Q CB -0.070 28.607 28.738 -0.101 0.000 0.911 191 Q HN 0.656 nan 8.270 nan 0.000 0.438 192 G N 1.509 110.181 108.800 -0.213 0.000 2.408 192 G HA2 -0.238 3.722 3.960 0.001 0.000 0.217 192 G HA3 -0.238 3.722 3.960 0.001 0.000 0.217 192 G C 1.277 176.011 174.900 -0.277 0.000 1.150 192 G CA 0.500 45.459 45.100 -0.234 0.000 0.776 192 G HN 0.203 nan 8.290 nan 0.000 0.542 193 K N -0.120 120.091 120.400 -0.314 0.000 2.097 193 K HA -0.067 4.253 4.320 0.001 0.000 0.205 193 K C 2.488 178.808 176.600 -0.467 0.000 1.050 193 K CA 1.054 57.032 56.287 -0.514 0.000 0.938 193 K CB -0.150 32.144 32.500 -0.344 0.000 0.718 193 K HN 0.359 nan 8.250 nan 0.000 0.442 194 Q N 0.778 120.422 119.800 -0.261 0.000 2.096 194 Q HA -0.180 4.160 4.340 0.001 0.000 0.204 194 Q C 1.957 177.857 176.000 -0.167 0.000 0.982 194 Q CA 1.257 56.954 55.803 -0.177 0.000 0.850 194 Q CB 0.058 28.726 28.738 -0.117 0.000 0.901 194 Q HN 0.138 nan 8.270 nan 0.000 0.422 195 L N 0.139 121.263 121.223 -0.165 0.000 2.056 195 L HA -0.177 4.164 4.340 0.001 0.000 0.207 195 L C 2.166 178.963 176.870 -0.121 0.000 1.078 195 L CA 1.321 56.092 54.840 -0.115 0.000 0.749 195 L CB -0.479 41.524 42.059 -0.093 0.000 0.901 195 L HN 0.262 nan 8.230 nan 0.000 0.433 196 L N -1.228 119.856 121.223 -0.230 0.000 2.093 196 L HA -0.193 4.148 4.340 0.001 0.000 0.208 196 L C 2.659 179.418 176.870 -0.185 0.000 1.085 196 L CA 1.089 55.790 54.840 -0.231 0.000 0.755 196 L CB -0.710 41.064 42.059 -0.475 0.000 0.904 196 L HN 0.280 nan 8.230 nan 0.000 0.435 197 A N 0.021 122.684 122.820 -0.263 0.000 1.902 197 A HA -0.172 4.149 4.320 0.001 0.000 0.217 197 A C 2.478 180.054 177.584 -0.014 0.000 1.181 197 A CA 1.671 53.663 52.037 -0.075 0.000 0.623 197 A CB -0.661 18.299 19.000 -0.067 0.000 0.818 197 A HN 0.400 nan 8.150 nan 0.000 0.443 198 A N -0.708 122.093 122.820 -0.032 0.000 2.067 198 A HA 0.113 4.433 4.320 0.001 0.000 0.219 198 A C 1.843 179.449 177.584 0.036 0.000 1.158 198 A CA 1.181 53.217 52.037 -0.001 0.000 0.661 198 A CB -0.427 18.563 19.000 -0.017 0.000 0.801 198 A HN 0.464 nan 8.150 nan 0.000 0.452 199 L N -1.689 119.577 121.223 0.071 0.000 2.592 199 L HA 0.286 4.626 4.340 0.001 0.000 0.227 199 L C 1.402 178.423 176.870 0.251 0.000 1.127 199 L CA 0.372 55.311 54.840 0.164 0.000 0.884 199 L CB -0.095 42.118 42.059 0.257 0.000 1.065 199 L HN 0.490 nan 8.230 nan 0.000 0.457 200 A N -0.721 122.184 122.820 0.143 0.000 2.925 200 A HA -0.272 4.049 4.320 0.001 0.000 0.265 200 A C 0.656 178.268 177.584 0.048 0.000 1.419 200 A CA 0.584 52.693 52.037 0.120 0.000 0.807 200 A CB -2.519 16.567 19.000 0.142 0.000 1.043 200 A HN 0.499 nan 8.150 nan 0.000 0.600 201 C N 0.533 119.750 119.300 -0.139 0.000 2.653 201 C HA 0.496 4.956 4.460 0.001 0.000 0.421 201 C C -1.543 173.236 174.990 -0.352 0.000 1.334 201 C CA -1.070 57.493 59.018 -0.759 0.000 1.885 201 C CB -0.482 26.854 27.740 -0.673 0.000 2.645 201 C HN 0.601 nan 8.230 nan 0.000 0.601 202 P HA 0.041 nan 4.420 nan 0.000 0.260 202 P C 0.661 177.736 177.300 -0.376 0.000 1.185 202 P CA 0.677 63.626 63.100 -0.253 0.000 0.763 202 P CB 0.322 31.897 31.700 -0.209 0.000 0.776 203 E N 3.453 123.479 120.200 -0.290 0.000 2.136 203 E HA -0.329 4.021 4.350 0.001 0.000 0.202 203 E C 1.557 177.784 176.600 -0.622 0.000 1.019 203 E CA 1.364 57.428 56.400 -0.559 0.000 0.819 203 E CB -0.148 29.392 29.700 -0.266 0.000 0.739 203 E HN 0.633 nan 8.360 nan 0.000 0.458 204 H N -0.662 118.200 119.070 -0.347 0.000 2.560 204 H HA -0.090 4.466 4.556 0.001 0.000 0.283 204 H C 1.679 176.873 175.328 -0.224 0.000 1.028 204 H CA 0.572 56.471 56.048 -0.249 0.000 1.221 204 H CB -0.070 29.604 29.762 -0.145 0.000 1.363 204 H HN 0.199 nan 8.280 nan 0.000 0.594 205 L N 0.606 121.412 121.223 -0.695 0.000 2.492 205 L HA -0.031 4.309 4.340 0.001 0.000 0.223 205 L C 0.972 177.747 176.870 -0.158 0.000 1.132 205 L CA 0.806 55.390 54.840 -0.427 0.000 0.850 205 L CB -0.388 41.414 42.059 -0.428 0.000 0.966 205 L HN 0.508 nan 8.230 nan 0.000 0.454 206 Y N -3.911 116.289 120.300 -0.167 0.000 2.791 206 Y HA 0.480 5.030 4.550 0.001 0.000 0.263 206 Y C 0.413 176.262 175.900 -0.086 0.000 1.089 206 Y CA -1.165 56.863 58.100 -0.119 0.000 1.253 206 Y CB -0.407 37.973 38.460 -0.133 0.000 1.360 206 Y HN -0.084 nan 8.280 nan 0.000 0.569 225 V N 0.726 120.604 119.914 -0.060 0.000 3.139 225 V HA 0.401 4.522 4.120 0.001 0.000 0.307 225 V C -0.501 175.559 176.094 -0.057 0.000 1.095 225 V CA 1.143 63.420 62.300 -0.038 0.000 1.160 225 V CB 0.620 32.442 31.823 -0.002 0.000 1.003 225 V HN 1.037 nan 8.190 nan 0.000 0.489 226 A N 4.737 127.563 122.820 0.010 0.000 1.856 226 A HA 0.071 4.392 4.320 0.001 0.000 0.234 226 A C -0.330 177.095 177.584 -0.265 0.000 1.328 226 A CA 0.302 52.375 52.037 0.060 0.000 0.673 226 A CB -1.747 17.268 19.000 0.025 0.000 1.190 226 A HN 2.090 nan 8.150 nan 0.000 0.248 227 L N -0.792 120.386 121.223 -0.075 0.000 2.470 227 L HA -0.053 4.287 4.340 0.001 0.000 0.701 227 L C 1.178 177.978 176.870 -0.116 0.000 1.311 227 L CA 1.302 55.912 54.840 -0.384 0.000 1.338 227 L CB -1.499 40.024 42.059 -0.893 0.000 2.132 227 L HN 1.927 nan 8.230 nan 0.000 0.911 228 G N 0.486 109.349 108.800 0.106 0.000 3.297 228 G HA2 0.345 4.305 3.960 0.001 0.000 0.225 228 G HA3 0.345 4.305 3.960 0.001 0.000 0.225 228 G C 0.425 175.311 174.900 -0.023 0.000 1.171 228 G CA 0.724 45.840 45.100 0.027 0.000 1.652 228 G HN 0.950 nan 8.290 nan 0.000 0.564 229 V N -3.478 116.378 119.914 -0.097 0.000 3.147 229 V HA 0.864 4.985 4.120 0.001 0.000 0.306 229 V C 0.028 176.011 176.094 -0.184 0.000 1.209 229 V CA -0.518 61.715 62.300 -0.113 0.000 1.023 229 V CB 1.454 33.211 31.823 -0.111 0.000 1.059 229 V HN 0.266 nan 8.190 nan 0.000 0.435 230 T N -0.909 113.568 114.554 -0.129 0.000 2.881 230 T HA 0.496 4.847 4.350 0.001 0.000 0.278 230 T C 0.577 175.194 174.700 -0.138 0.000 0.982 230 T CA -0.027 61.998 62.100 -0.126 0.000 0.989 230 T CB 0.858 69.712 68.868 -0.023 0.000 1.058 230 T HN 0.620 nan 8.240 nan 0.000 0.529 231 Y N 0.266 120.544 120.300 -0.036 0.000 2.333 231 Y HA -0.042 4.509 4.550 0.001 0.000 0.290 231 Y C 2.391 178.288 175.900 -0.004 0.000 1.144 231 Y CA 1.363 59.451 58.100 -0.020 0.000 1.228 231 Y CB -0.391 38.067 38.460 -0.002 0.000 0.985 231 Y HN 0.669 nan 8.280 nan 0.000 0.542 232 D N -0.576 119.908 120.400 0.140 0.000 2.144 232 D HA -0.153 4.487 4.640 0.001 0.000 0.200 232 D C 1.664 178.005 176.300 0.068 0.000 0.978 232 D CA 0.843 54.897 54.000 0.090 0.000 0.833 232 D CB -0.204 40.634 40.800 0.063 0.000 0.961 232 D HN 0.363 nan 8.370 nan 0.000 0.470 233 N N 0.819 119.544 118.700 0.041 0.000 2.084 233 N HA -0.081 4.659 4.740 0.001 0.000 0.190 233 N C 2.163 177.710 175.510 0.062 0.000 1.030 233 N CA 0.501 53.573 53.050 0.036 0.000 0.849 233 N CB -0.214 38.269 38.487 -0.007 0.000 1.012 233 N HN 0.288 nan 8.380 nan 0.000 0.423 234 I N 1.298 121.889 120.570 0.035 0.000 2.179 234 I HA -0.236 3.935 4.170 0.001 0.000 0.242 234 I C 1.617 177.817 176.117 0.138 0.000 1.088 234 I CA 1.139 62.476 61.300 0.063 0.000 1.357 234 I CB -0.242 37.773 38.000 0.025 0.000 1.051 234 I HN -0.025 nan 8.210 nan 0.000 0.409 235 D N 0.911 121.387 120.400 0.128 0.000 2.117 235 D HA -0.180 4.460 4.640 0.001 0.000 0.197 235 D C 1.791 178.140 176.300 0.081 0.000 0.987 235 D CA 1.292 55.351 54.000 0.099 0.000 0.829 235 D CB -0.395 40.449 40.800 0.073 0.000 0.961 235 D HN 0.271 nan 8.370 nan 0.000 0.460 236 D N -0.476 119.974 120.400 0.083 0.000 2.104 236 D HA -0.177 4.463 4.640 0.001 0.000 0.194 236 D C 1.931 178.277 176.300 0.077 0.000 0.994 236 D CA 0.676 54.715 54.000 0.064 0.000 0.830 236 D CB -0.542 40.295 40.800 0.063 0.000 0.959 236 D HN 0.289 nan 8.370 nan 0.000 0.452 237 Y N 1.233 121.531 120.300 -0.004 0.000 2.128 237 Y HA -0.172 4.378 4.550 0.001 0.000 0.284 237 Y C 2.213 178.100 175.900 -0.021 0.000 1.154 237 Y CA 1.397 59.490 58.100 -0.012 0.000 1.149 237 Y CB -0.369 38.085 38.460 -0.010 0.000 0.976 237 Y HN -0.075 nan 8.280 nan 0.000 0.505 238 L N 0.032 121.338 121.223 0.139 0.000 2.191 238 L HA -0.196 4.145 4.340 0.001 0.000 0.212 238 L C 1.743 178.586 176.870 -0.045 0.000 1.103 238 L CA 1.459 56.322 54.840 0.040 0.000 0.769 238 L CB -0.400 41.705 42.059 0.078 0.000 0.908 238 L HN 0.317 nan 8.230 nan 0.000 0.438 239 E N -0.343 119.835 120.200 -0.038 0.000 2.489 239 E HA 0.063 4.413 4.350 0.001 0.000 0.193 239 E C 1.285 177.837 176.600 -0.081 0.000 1.057 239 E CA 0.457 56.827 56.400 -0.050 0.000 0.866 239 E CB 0.251 29.936 29.700 -0.026 0.000 0.916 239 E HN 0.503 nan 8.360 nan 0.000 0.500 240 G N 2.235 110.952 108.800 -0.139 0.000 2.136 240 G HA2 -0.310 3.651 3.960 0.001 0.000 0.242 240 G HA3 -0.310 3.651 3.960 0.001 0.000 0.242 240 G C 0.083 174.908 174.900 -0.126 0.000 0.989 240 G CA 0.170 45.171 45.100 -0.166 0.000 0.682 240 G HN 0.168 nan 8.290 nan 0.000 0.522 241 K N -0.126 120.219 120.400 -0.092 0.000 2.168 241 K HA 0.339 4.659 4.320 0.001 0.000 0.258 241 K C 0.301 176.876 176.600 -0.042 0.000 1.010 241 K CA -0.674 55.583 56.287 -0.049 0.000 0.929 241 K CB 0.412 32.903 32.500 -0.016 0.000 0.998 241 K HN 0.123 nan 8.250 nan 0.000 0.479 242 N N 1.686 120.374 118.700 -0.019 0.000 2.411 242 N HA 0.106 4.847 4.740 0.001 0.000 0.259 242 N C -1.073 174.451 175.510 0.023 0.000 1.103 242 N CA -0.376 52.672 53.050 -0.003 0.000 0.954 242 N CB 0.436 38.920 38.487 -0.004 0.000 1.085 242 N HN 0.404 nan 8.380 nan 0.000 0.485 243 V N 1.922 121.867 119.914 0.052 0.000 3.019 243 V HA 0.773 4.893 4.120 0.001 0.000 0.317 243 V C -2.335 173.794 176.094 0.058 0.000 1.094 243 V CA -2.340 60.001 62.300 0.067 0.000 1.000 243 V CB 0.958 32.852 31.823 0.118 0.000 1.060 243 V HN 0.453 nan 8.190 nan 0.000 0.443 244 P HA 0.143 nan 4.420 nan 0.000 0.265 244 P C 0.216 177.541 177.300 0.040 0.000 1.187 244 P CA 0.221 63.341 63.100 0.033 0.000 0.766 244 P CB 0.526 32.240 31.700 0.023 0.000 0.820 245 Q N 1.861 121.681 119.800 0.033 0.000 2.135 245 Q HA -0.239 4.102 4.340 0.001 0.000 0.204 245 Q C 1.900 177.916 176.000 0.027 0.000 0.981 245 Q CA 1.659 57.484 55.803 0.036 0.000 0.856 245 Q CB -0.516 28.238 28.738 0.026 0.000 0.902 245 Q HN 0.411 nan 8.270 nan 0.000 0.425 246 Q N -0.524 119.285 119.800 0.016 0.000 2.170 246 Q HA -0.100 4.241 4.340 0.001 0.000 0.203 246 Q C 1.879 177.880 176.000 0.002 0.000 0.976 246 Q CA 1.293 57.100 55.803 0.005 0.000 0.858 246 Q CB 0.047 28.786 28.738 0.001 0.000 0.907 246 Q HN 0.345 nan 8.270 nan 0.000 0.433 247 V N 0.873 120.792 119.914 0.009 0.000 2.379 247 V HA -0.211 3.910 4.120 0.001 0.000 0.245 247 V C 2.488 178.568 176.094 -0.023 0.000 1.044 247 V CA 1.613 63.913 62.300 -0.001 0.000 1.036 247 V CB -1.089 30.742 31.823 0.014 0.000 0.664 247 V HN 0.388 nan 8.190 nan 0.000 0.453 248 A N 0.144 122.976 122.820 0.020 0.000 1.902 248 A HA -0.220 4.100 4.320 0.001 0.000 0.217 248 A C 2.375 179.941 177.584 -0.030 0.000 1.181 248 A CA 1.736 53.790 52.037 0.029 0.000 0.623 248 A CB -0.481 18.624 19.000 0.175 0.000 0.818 248 A HN 0.503 nan 8.150 nan 0.000 0.443 249 R N -0.950 119.549 120.500 -0.001 0.000 2.096 249 R HA -0.088 4.253 4.340 0.001 0.000 0.235 249 R C 2.237 178.517 176.300 -0.032 0.000 1.127 249 R CA 1.762 57.857 56.100 -0.009 0.000 0.968 249 R CB -0.830 29.465 30.300 -0.007 0.000 0.861 249 R HN 0.534 nan 8.270 nan 0.000 0.440 250 T N 1.606 116.142 114.554 -0.030 0.000 2.708 250 T HA -0.079 4.271 4.350 0.001 0.000 0.266 250 T C 1.979 176.722 174.700 0.072 0.000 1.037 250 T CA 1.169 63.266 62.100 -0.005 0.000 1.146 250 T CB -0.153 68.737 68.868 0.037 0.000 0.865 250 T HN 0.140 nan 8.240 nan 0.000 0.435 251 I N 1.003 121.560 120.570 -0.021 0.000 2.226 251 I HA -0.179 3.992 4.170 0.001 0.000 0.245 251 I C 2.600 178.704 176.117 -0.021 0.000 1.100 251 I CA 1.464 62.714 61.300 -0.084 0.000 1.374 251 I CB -0.407 37.287 38.000 -0.511 0.000 1.057 251 I HN 0.340 nan 8.210 nan 0.000 0.413 252 E N 0.454 120.611 120.200 -0.072 0.000 2.150 252 E HA -0.235 4.115 4.350 0.001 0.000 0.193 252 E C 1.801 178.475 176.600 0.123 0.000 0.985 252 E CA 1.210 57.643 56.400 0.054 0.000 0.814 252 E CB -0.203 29.527 29.700 0.050 0.000 0.752 252 E HN 0.409 nan 8.360 nan 0.000 0.466 253 N N 0.227 118.946 118.700 0.031 0.000 2.084 253 N HA -0.180 4.560 4.740 0.001 0.000 0.190 253 N C 1.307 176.796 175.510 -0.035 0.000 1.030 253 N CA 1.303 54.321 53.050 -0.053 0.000 0.849 253 N CB -0.175 38.193 38.487 -0.198 0.000 1.012 253 N HN 0.207 nan 8.380 nan 0.000 0.423 254 W N -0.446 120.860 121.300 0.010 0.000 2.358 254 W HA -0.134 4.527 4.660 0.001 0.000 0.303 254 W C 2.061 178.610 176.519 0.049 0.000 1.208 254 W CA 1.000 58.349 57.345 0.007 0.000 1.274 254 W CB -0.658 28.784 29.460 -0.031 0.000 1.138 254 W HN 0.149 nan 8.180 nan 0.000 0.515 255 Y N 0.431 120.857 120.300 0.210 0.000 2.097 255 Y HA -0.290 4.260 4.550 0.001 0.000 0.282 255 Y C 2.127 178.107 175.900 0.134 0.000 1.152 255 Y CA 1.797 59.984 58.100 0.144 0.000 1.136 255 Y CB -0.779 37.747 38.460 0.110 0.000 0.975 255 Y HN -0.209 nan 8.280 nan 0.000 0.498 256 L N 0.973 122.298 121.223 0.170 0.000 2.046 256 L HA -0.196 4.144 4.340 0.001 0.000 0.208 256 L C 2.485 179.396 176.870 0.069 0.000 1.077 256 L CA 2.028 56.926 54.840 0.097 0.000 0.747 256 L CB -1.162 40.983 42.059 0.142 0.000 0.896 256 L HN 0.222 nan 8.230 nan 0.000 0.432 257 K N -0.448 119.993 120.400 0.069 0.000 2.209 257 K HA -0.126 4.194 4.320 0.001 0.000 0.204 257 K C 1.148 177.841 176.600 0.155 0.000 1.048 257 K CA 1.638 57.973 56.287 0.081 0.000 0.940 257 K CB 0.023 32.524 32.500 0.002 0.000 0.729 257 K HN 0.490 nan 8.250 nan 0.000 0.451 258 T N -2.313 112.288 114.554 0.078 0.000 3.214 258 T HA 0.133 4.483 4.350 0.001 0.000 0.264 258 T C 0.925 175.511 174.700 -0.191 0.000 1.012 258 T CA -0.329 61.740 62.100 -0.052 0.000 0.901 258 T CB 0.686 69.498 68.868 -0.093 0.000 1.070 258 T HN 0.118 nan 8.240 nan 0.000 0.561 259 E N 2.675 122.829 120.200 -0.077 0.000 2.153 259 E HA -0.245 4.106 4.350 0.001 0.000 0.194 259 E C 2.033 178.588 176.600 -0.075 0.000 0.988 259 E CA 1.580 57.900 56.400 -0.134 0.000 0.811 259 E CB -0.486 29.206 29.700 -0.014 0.000 0.746 259 E HN 0.848 nan 8.360 nan 0.000 0.466 260 H N 0.039 119.163 119.070 0.090 0.000 2.489 260 H HA -0.024 4.533 4.556 0.001 0.000 0.295 260 H C 1.295 176.636 175.328 0.021 0.000 1.082 260 H CA 1.359 57.475 56.048 0.114 0.000 1.295 260 H CB -0.074 29.765 29.762 0.129 0.000 1.380 260 H HN 0.151 nan 8.280 nan 0.000 0.548 261 K N 0.679 120.723 120.400 -0.593 0.000 2.296 261 K HA 0.068 4.388 4.320 0.001 0.000 0.200 261 K C 1.714 178.317 176.600 0.005 0.000 1.048 261 K CA 0.331 56.409 56.287 -0.347 0.000 0.966 261 K CB 0.318 32.501 32.500 -0.527 0.000 0.754 261 K HN 0.304 nan 8.250 nan 0.000 0.466 262 R N 0.478 120.958 120.500 -0.034 0.000 2.427 262 R HA 0.171 4.511 4.340 0.001 0.000 0.262 262 R C 0.066 176.340 176.300 -0.044 0.000 0.943 262 R CA -0.004 56.108 56.100 0.019 0.000 1.081 262 R CB 0.539 30.854 30.300 0.024 0.000 1.166 262 R HN -0.033 nan 8.270 nan 0.000 0.534 263 R N 0.160 120.626 120.500 -0.056 0.000 2.837 263 R HA 0.390 4.730 4.340 0.001 0.000 0.271 263 R C -2.631 173.695 176.300 0.044 0.000 0.993 263 R CA -1.949 54.118 56.100 -0.055 0.000 0.931 263 R CB 1.297 31.479 30.300 -0.197 0.000 1.206 263 R HN -0.121 nan 8.270 nan 0.000 0.474 264 P HA 0.148 nan 4.420 nan 0.000 0.273 264 P C -2.465 174.933 177.300 0.164 0.000 1.250 264 P CA -1.067 62.106 63.100 0.123 0.000 0.793 264 P CB -0.099 31.662 31.700 0.101 0.000 1.011 265 P HA 0.015 nan 4.420 nan 0.000 0.264 265 P C -0.301 177.101 177.300 0.169 0.000 1.179 265 P CA 0.571 63.775 63.100 0.172 0.000 0.763 265 P CB 0.052 31.831 31.700 0.132 0.000 0.806 266 I N 2.000 122.665 120.570 0.159 0.000 2.588 266 I HA 0.124 4.295 4.170 0.001 0.000 0.283 266 I C 1.270 177.444 176.117 0.096 0.000 1.119 266 I CA 0.434 61.830 61.300 0.160 0.000 1.419 266 I CB 0.336 38.350 38.000 0.023 0.000 1.394 266 I HN 0.424 nan 8.210 nan 0.000 0.562 267 T N 1.604 116.249 114.554 0.152 0.000 2.888 267 T HA 0.317 4.667 4.350 0.001 0.000 0.288 267 T C 0.979 175.709 174.700 0.050 0.000 1.063 267 T CA -0.501 61.650 62.100 0.084 0.000 1.010 267 T CB 1.585 70.543 68.868 0.150 0.000 1.214 267 T HN 0.389 nan 8.240 nan 0.000 0.533 268 V N -1.274 118.552 119.914 -0.147 0.000 3.026 268 V HA 0.064 4.184 4.120 0.001 0.000 0.265 268 V C 1.675 177.649 176.094 -0.200 0.000 1.121 268 V CA 1.152 63.325 62.300 -0.210 0.000 1.142 268 V CB -1.636 29.951 31.823 -0.393 0.000 0.730 268 V HN 0.736 nan 8.190 nan 0.000 0.503 269 F N 0.332 120.365 119.950 0.137 0.000 2.664 269 F HA 0.304 4.831 4.527 0.000 0.000 0.296 269 F C 1.243 177.133 175.800 0.150 0.000 1.125 269 F CA -0.687 57.385 58.000 0.120 0.000 1.444 269 F CB -0.402 38.658 39.000 0.100 0.000 1.114 269 F HN 0.182 nan 8.300 nan 0.000 0.576 270 D N 1.034 121.654 120.400 0.367 0.000 2.341 270 D HA 0.052 4.693 4.640 0.001 0.000 0.245 270 D C 0.675 177.088 176.300 0.189 0.000 1.106 270 D CA 0.468 54.700 54.000 0.387 0.000 0.905 270 D CB 1.132 42.269 40.800 0.562 0.000 1.202 270 D HN 0.277 nan 8.370 nan 0.000 0.426 271 D N 0.345 120.777 120.400 0.053 0.000 2.516 271 D HA -0.092 4.548 4.640 0.001 0.000 0.241 271 D C 1.460 177.566 176.300 -0.323 0.000 1.246 271 D CA -0.230 53.584 54.000 -0.310 0.000 0.808 271 D CB -0.621 40.086 40.800 -0.154 0.000 1.147 271 D HN 0.396 nan 8.370 nan 0.000 0.527 272 F N 1.297 121.222 119.950 -0.042 0.000 2.202 272 F HA 0.009 4.537 4.527 0.001 0.000 0.301 272 F C 2.032 177.861 175.800 0.050 0.000 1.082 272 F CA 0.578 58.596 58.000 0.029 0.000 1.313 272 F CB -1.038 38.033 39.000 0.117 0.000 1.024 272 F HN 0.057 nan 8.300 nan 0.000 0.495 273 W N 1.540 122.252 121.300 -0.979 0.000 2.937 273 W HA 0.173 4.834 4.660 0.001 0.000 0.245 273 W C 0.840 177.201 176.519 -0.264 0.000 1.306 273 W CA 0.284 57.241 57.345 -0.648 0.000 1.470 273 W CB -0.979 28.010 29.460 -0.785 0.000 1.132 273 W HN 0.163 nan 8.180 nan 0.000 0.675 274 K N 0.764 120.724 120.400 -0.733 0.000 2.393 274 K HA 0.032 4.353 4.320 0.001 0.000 0.193 274 K C 0.803 177.249 176.600 -0.257 0.000 1.026 274 K CA 0.439 56.358 56.287 -0.613 0.000 1.064 274 K CB 0.214 32.219 32.500 -0.825 0.000 0.833 274 K HN -0.143 nan 8.250 nan 0.000 0.521 275 K N 0.000 120.311 120.400 -0.148 0.000 2.780 275 K HA 0.000 4.320 4.320 0.001 0.000 0.191 275 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 275 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 275 K HN 0.000 nan 8.250 nan 0.000 0.543